GENERAL INFO
Title:
TS4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19913
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Besora, Maria
Formula:
C45H45N3O5S
Calculation type:
Single point TS
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2680.38598013
Eh
Zero-point correction
0.815382
Eh
Thermal correction to Energy
0.862001
Eh
Thermal correction to Enthalpy
0.862945
Eh
Thermal correction to Gibbs Free Energy
0.733341
Eh
Sum of electronic and zero-point Energies
-2679.570598
Eh
Sum of electronic and thermal Energies
-2679.523979
Eh
Sum of electronic and thermal Enthalpies
-2679.523035
Eh
Sum of electronic and thermal Free Energies
-2679.652640
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-257.0186
6.9654
18.8065
22.4087
26.4972
31.2971
40.7718
43.4952
46.3927
48.9571
51.8713
58.6431
61.2577
65.1892
69.1232
79.0173
87.4222
90.7496
95.4928
103.0590
112.3899
115.5343
127.8281
137.4483
147.0755
156.7248
157.2082
165.9217
170.9912
186.2744
202.5309
208.0507
226.9229
230.3125
246.3548
249.1596
257.2696
265.5391
276.4655
282.2182
293.7281
301.3824
303.4597
316.8456
322.3331
327.9428
335.2326
340.7049
345.4627
358.1602
392.4854
397.0701
412.4137
413.4375
415.5038
426.5870
427.8864
431.4300
433.5828
442.0886
447.3961
453.2710
457.4785
485.2994
506.4810
508.1893
525.5075
528.1521
531.0526
533.9977
539.6793
543.6317
545.2842
547.1493
557.1901
564.9241
574.9571
586.1321
594.1884
600.3370
607.4012
621.0108
624.2706
631.7696
648.5546
651.7278
661.7092
666.5017
685.1825
694.7499
695.6324
702.4340
711.9048
742.5922
745.6260
758.3904
760.0387
778.0139
783.2118
789.7856
792.5057
796.6159
809.5156
816.3583
821.6657
823.0823
832.6134
833.9962
843.7314
844.4169
853.0797
859.4732
865.9068
870.0326
880.4305
883.8225
885.0839
905.5693
908.1022
909.5511
912.7720
922.6044
934.5624
943.6250
946.1014
948.5621
950.3841
956.6844
957.6134
960.4274
962.7092
968.9576
973.1298
975.1141
977.7654
984.9693
986.6101
989.4010
992.1650
1000.6481
1009.2569
1015.9447
1018.3663
1033.1457
1037.1822
1039.2825
1056.9989
1060.6708
1061.4370
1068.0955
1071.6291
1074.5109
1086.0079
1094.6947
1095.2859
1117.8802
1119.8817
1132.6111
1133.4269
1148.7539
1155.0850
1163.2560
1165.1970
1182.3723
1182.6628
1186.7320
1190.8412
1194.9279
1198.7338
1213.3489
1217.4440
1229.4844
1230.3838
1233.3179
1238.1936
1238.3814
1244.3291
1247.3593
1253.4919
1261.8333
1264.8637
1277.2252
1289.3870
1292.4315
1298.7121
1299.5397
1302.5073
1315.6085
1323.4441
1337.0741
1338.9986
1342.3741
1347.6726
1351.2858
1352.3324
1356.3499
1359.3892
1362.2128
1367.9080
1369.8580
1376.9713
1387.8569
1390.3532
1392.6320
1402.5093
1406.4524
1407.7970
1410.7302
1439.1700
1440.5600
1447.1424
1452.8237
1470.2446
1472.7638
1474.7633
1495.0370
1505.2339
1506.1233
1510.2435
1511.8630
1514.2669
1516.8569
1520.4457
1523.2197
1524.5671
1529.9588
1532.0785
1538.0842
1543.9795
1544.1752
1551.4522
1557.8262
1559.9973
1584.6699
1611.8206
1614.4640
1629.7507
1632.4407
1649.5020
1653.7195
1659.0007
1675.5130
1675.9486
1727.9358
1768.7338
1781.5384
3045.3816
3045.5194
3050.3243
3053.9369
3057.0521
3065.0416
3068.7958
3092.5483
3092.6311
3096.7996
3099.0065
3101.3205
3103.2347
3112.4921
3123.5590
3128.5631
3129.2160
3135.8081
3141.4963
3143.1774
3151.8361
3153.3803
3154.6879
3155.1814
3158.0014
3175.8400
3177.3438
3179.7818
3184.0890
3185.7666
3187.6021
3189.6945
3190.8413
3191.9709
3203.6229
3205.9021
3225.3020
3226.7139
3227.4125
3228.2700
3234.1175
3234.7113
3240.5620
3251.2367
3258.2397
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2665
2.1770
-0.0814
2.1948
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-289.9006
-314.5232
-322.9070
17.9199
-17.3734
-20.6269
Report data
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