GENERAL INFO
Title:
2_6-diisopropylphenylthioether_S2_NH3_TS_endo_trans
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9078
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Biosca, Maria
Formula:
C 51 H 69 N 1 O 3 P 1 Pd 1 S 1
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3131.60614250
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7589
-10.4741
-7.1807
12.8204
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-292.4516
-303.8454
-317.6535
-17.2603
-13.8013
36.4680
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3131.60614250
Eh
Zero-point correction
1.096883
Eh
Thermal correction to Energy
1.159544
Eh
Thermal correction to Enthalpy
1.160488
Eh
Thermal correction to Gibbs Free Energy
1.000044
Eh
Sum of electronic and zero-point Energies
-3130.509259
Eh
Sum of electronic and thermal Energies
-3130.446598
Eh
Sum of electronic and thermal Enthalpies
-3130.445654
Eh
Sum of electronic and thermal Free Energies
-3130.606099
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-270.4660
10.4573
18.8644
21.3775
28.6437
33.2402
38.5082
40.5222
45.5187
49.2125
52.2144
54.9427
57.0830
59.3485
68.0742
71.9875
72.8501
74.7608
80.8267
83.5487
86.0092
89.2882
93.5171
96.6636
106.6715
109.7755
120.5610
126.8469
134.9777
136.0067
139.6880
142.3400
146.1450
161.7674
166.1460
167.6846
175.4170
177.3070
180.2393
183.7117
193.0644
194.2402
201.4498
204.7336
219.1711
225.9191
228.6123
229.9623
232.7463
235.1238
237.0300
245.7131
248.0956
258.9377
259.9949
262.7152
266.4926
273.4821
274.5144
277.0812
284.1721
289.2278
292.5129
302.4430
309.3753
311.1097
320.5145
326.3261
336.5986
340.4464
342.5061
347.4902
348.7355
352.2519
358.3031
360.7612
364.0951
366.3348
375.6408
380.3963
389.9154
396.6114
401.1462
415.9627
416.8420
421.4291
430.4094
437.4242
444.6919
458.7551
459.8359
465.9195
467.7574
469.8782
472.5938
499.6744
503.0251
506.9628
511.6164
515.5446
529.3623
530.3212
531.5146
534.8140
541.2799
559.8968
573.8308
576.7524
605.3907
621.7937
623.1592
624.3910
626.0994
633.1931
645.3245
653.0405
655.1418
670.1909
679.0999
695.1525
720.3069
729.7821
751.6397
755.2161
757.5067
764.6433
768.5318
787.4492
788.8798
797.2825
806.8004
811.6264
815.0481
821.0689
823.9723
834.2087
837.9473
856.5758
858.5851
881.4088
884.0644
889.0512
892.0923
897.2101
899.0434
903.5038
905.0282
912.8682
924.3386
927.2981
937.1196
938.8723
941.8600
943.3229
944.8605
945.6871
946.6797
949.1218
954.1403
964.6340
974.2216
974.4558
974.4882
976.6658
996.4361
996.6776
1008.1644
1015.7012
1022.2003
1025.4800
1030.1064
1034.2963
1039.0938
1041.9752
1047.8063
1053.4287
1054.5338
1057.0124
1060.3206
1062.9388
1065.3126
1066.4753
1066.5952
1071.5567
1076.6262
1079.4275
1081.8093
1082.4667
1088.2624
1108.1916
1114.8785
1129.1168
1133.2507
1133.4653
1134.6987
1144.2619
1171.2527
1172.6465
1181.7716
1186.0191
1186.8697
1191.0143
1197.4577
1198.7587
1199.3126
1219.9687
1230.8825
1232.7400
1235.9937
1236.6537
1238.8276
1240.5926
1242.1292
1249.2554
1251.7606
1253.0731
1254.6499
1260.8298
1274.5223
1282.1587
1289.4686
1291.5700
1293.3681
1299.0557
1302.2330
1310.3744
1320.7184
1333.5796
1340.1858
1340.9497
1348.9922
1365.9366
1368.6914
1368.8744
1369.9469
1377.0791
1392.7950
1410.7179
1413.2027
1414.2504
1417.4758
1418.9053
1419.1316
1422.2733
1423.9626
1424.2322
1425.4743
1435.0470
1435.3583
1437.1334
1440.5750
1445.2723
1445.8058
1446.5578
1453.2090
1455.1763
1464.8493
1468.3919
1477.0564
1489.1004
1490.2513
1496.0227
1501.1706
1502.2939
1503.5071
1504.1389
1507.1633
1507.4285
1509.5104
1510.9473
1511.8101
1512.8359
1516.3320
1516.7896
1518.0102
1518.7003
1519.7266
1519.8333
1520.2292
1520.4516
1520.5645
1523.1934
1524.2470
1524.4060
1525.0525
1526.1064
1526.4077
1528.3742
1528.7686
1531.9368
1532.5892
1535.4990
1536.2867
1539.5770
1548.5745
1549.1204
1602.0622
1604.6423
1624.0718
1630.5656
1636.0248
1640.5820
1648.0444
1661.2347
1684.5688
1694.4606
3029.2205
3039.9245
3040.4292
3045.3216
3045.4407
3045.7513
3046.6443
3046.8733
3047.9251
3048.8318
3048.8702
3049.7251
3050.9795
3052.5277
3053.2209
3054.4982
3055.4065
3056.3589
3063.2511
3067.3425
3075.5249
3082.1593
3087.5975
3088.1077
3092.4220
3094.4633
3097.3453
3104.6880
3105.9091
3105.9666
3107.4197
3107.8997
3108.8249
3110.8653
3111.0815
3112.5807
3113.5328
3116.3174
3116.5713
3117.9382
3120.4001
3122.0228
3125.0920
3128.4470
3129.2006
3139.9919
3141.7002
3143.2717
3150.2349
3151.8534
3154.4594
3160.7731
3164.1237
3185.7574
3189.8729
3191.9287
3192.4483
3201.4234
3201.6278
3210.2085
3214.1749
3215.4039
3227.8113
3232.4079
3244.9019
3254.1977
3458.5718
3591.7731
3597.5507
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7588
-10.4741
-7.1807
12.8204
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-292.4516
-303.8454
-317.6536
-17.2603
-13.8013
36.4680
Report data
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