GENERAL INFO
Title:
L5b_S2_NH3_TS_exo_S_trans
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9032
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Biosca, Maria
Formula:
C 47 H 61 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
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2974.37737255
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3780
-11.6435
-4.6268
12.5348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-272.7502
-255.4370
-316.2389
-12.1875
-0.9128
23.6466
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2974.37737255
Eh
Zero-point correction
0.982586
Eh
Thermal correction to Energy
1.039907
Eh
Thermal correction to Enthalpy
1.040851
Eh
Thermal correction to Gibbs Free Energy
0.890604
Eh
Sum of electronic and zero-point Energies
-2973.394787
Eh
Sum of electronic and thermal Energies
-2973.337466
Eh
Sum of electronic and thermal Enthalpies
-2973.336522
Eh
Sum of electronic and thermal Free Energies
-2973.486769
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-269.0282
11.0339
15.4558
19.1921
25.6370
34.2444
39.7026
42.5140
46.2325
47.2519
49.8237
55.1052
57.5865
59.9655
69.5018
71.5556
75.3955
82.4967
83.7478
91.9021
95.2728
107.2229
115.7499
120.0779
123.6702
128.2536
136.2983
138.8448
147.4340
151.0639
152.9990
164.0132
166.0903
170.6377
178.4473
182.8317
185.4144
187.2612
196.2052
201.6445
215.9368
220.0261
223.4840
224.2589
232.2558
233.3782
235.7653
240.5124
259.5165
260.6322
268.1363
271.3211
275.4301
278.3164
283.7762
288.5175
296.5702
303.0148
320.3972
327.2454
328.2752
336.8923
339.8532
342.5009
347.0350
349.3931
351.7063
359.6888
361.0495
366.4437
376.2568
383.1736
392.8612
400.3104
413.2828
415.6511
423.3974
432.8498
437.7647
449.5170
450.2497
459.7259
464.8436
468.4274
473.1323
480.9039
502.3248
505.6343
514.1884
514.5384
527.8892
530.1401
531.5898
532.8479
536.4430
539.9715
540.6395
559.9499
576.7999
590.7653
602.9172
622.9256
623.7147
626.4788
632.7365
642.5421
654.7882
670.5776
678.8929
708.4134
719.8131
732.0906
732.4898
754.9610
760.4246
768.5624
775.1200
787.7337
790.2641
795.9654
804.8454
807.8146
813.3516
820.9928
831.2703
837.0779
856.3100
861.8775
875.2227
884.4689
886.7738
892.5543
894.3687
901.0654
902.2912
915.3572
916.5210
924.5211
929.7594
941.0504
943.2494
943.6065
943.8286
946.8543
958.3281
958.5546
972.9055
974.6300
992.4001
998.0688
1008.5946
1020.3931
1021.1483
1025.0901
1026.3915
1029.9341
1036.7205
1042.1651
1045.9500
1046.2476
1052.8083
1054.8100
1056.3129
1058.7883
1060.5838
1061.5669
1063.9802
1065.7476
1066.2309
1069.4845
1070.5792
1075.0337
1078.9935
1081.5518
1082.7598
1091.0208
1107.6801
1133.2571
1134.0539
1149.0115
1171.6255
1172.0102
1182.2588
1185.6163
1190.5987
1196.5838
1199.8851
1202.4554
1228.2774
1232.1064
1235.3475
1237.5626
1239.3550
1241.4713
1242.3726
1244.3547
1249.3902
1250.9129
1274.9242
1275.4484
1282.5284
1286.5083
1289.9564
1291.7142
1293.4388
1300.0290
1309.9301
1320.7798
1322.1196
1336.3342
1340.7776
1351.1460
1365.5186
1371.5144
1377.0173
1390.3057
1410.5055
1416.3951
1418.2522
1418.6809
1419.0408
1421.8812
1422.5548
1434.1825
1436.8953
1440.6395
1441.6225
1444.8388
1445.1893
1446.1616
1446.6890
1452.2515
1453.7576
1468.0825
1469.4031
1489.8644
1490.2136
1501.0596
1501.1566
1503.8427
1505.0056
1505.8455
1506.2766
1506.5892
1507.6682
1508.2976
1511.3409
1512.9992
1513.9250
1515.0828
1516.0616
1518.5253
1519.7882
1520.6033
1521.2392
1521.3258
1522.0155
1523.2578
1523.9146
1524.5171
1524.9120
1525.4458
1526.7050
1532.3209
1533.3645
1536.3243
1546.9528
1547.0883
1602.2042
1604.5957
1628.5668
1635.9166
1638.4243
1640.7679
1647.5165
1662.5479
1683.1257
1691.1048
3040.3087
3040.5165
3044.1899
3044.3736
3044.4874
3045.3417
3045.5052
3046.7057
3047.0396
3047.0827
3049.1844
3049.5052
3054.3528
3054.6734
3054.7670
3057.3033
3057.5053
3077.1614
3087.4176
3088.1457
3091.9072
3094.2372
3100.9567
3101.2205
3104.9864
3105.6241
3106.1460
3107.4047
3107.6252
3109.9834
3115.4490
3116.4819
3117.8002
3118.8407
3119.6013
3122.5091
3128.1035
3129.1031
3129.6395
3137.1728
3149.3876
3150.9521
3158.4909
3162.0661
3163.0372
3180.9972
3189.6368
3191.7882
3191.9890
3199.3270
3200.8314
3203.1199
3212.0517
3215.3326
3221.2454
3227.7502
3234.0658
3251.1100
3459.5451
3592.4115
3598.7945
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3780
-11.6435
-4.6268
12.5348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-272.7505
-255.4371
-316.2388
-12.1875
-0.9127
23.6465
Report data
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