GENERAL INFO
Title:
cat7_TS4synsi
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19987
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Besora, Maria
Formula:
C37H39N3O5S
Calculation type:
Geometry optimization TS
Method(s):
RB97D
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2370.59949309
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2644
4.0172
-0.6210
4.0735
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-275.8396
-262.8156
-269.2446
20.9810
7.8644
-18.5550
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2370.59949309
Eh
Zero-point correction
0.684021
Eh
Thermal correction to Energy
0.723694
Eh
Thermal correction to Enthalpy
0.724639
Eh
Thermal correction to Gibbs Free Energy
0.614053
Eh
Sum of electronic and zero-point Energies
-2369.915472
Eh
Sum of electronic and thermal Energies
-2369.875799
Eh
Sum of electronic and thermal Enthalpies
-2369.874855
Eh
Sum of electronic and thermal Free Energies
-2369.985441
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-140.8217
15.5326
32.4788
34.2299
44.3974
47.9448
55.2203
58.2958
62.4268
67.2951
73.1675
81.4072
82.8091
96.0979
106.8261
116.8815
123.6986
141.1797
150.7177
156.3128
159.0802
165.1452
190.4089
196.8610
204.7076
210.6819
219.5818
227.3703
239.2859
252.3041
258.5395
269.5433
275.2241
278.1737
300.0885
311.2374
321.2214
331.0559
333.3689
345.2084
347.7042
358.9623
370.2583
380.5439
387.9059
407.8327
412.7096
420.1966
422.7757
440.5002
443.9952
447.0331
450.0665
466.9620
478.1342
491.1340
504.8328
511.4195
513.9683
519.0717
522.3545
530.9012
533.7844
542.2482
555.7619
565.8863
571.9750
582.5755
586.2596
592.6475
606.7510
623.7113
627.0810
645.5408
660.8074
676.0781
679.9677
687.7959
694.5187
716.2364
721.1007
738.6300
739.5274
751.5515
761.9933
762.5474
767.0365
774.9446
783.3085
805.2798
805.9164
813.9119
822.0315
842.5547
845.3124
854.7775
855.8667
856.0175
865.6299
868.9387
873.1407
885.6127
897.3535
905.0825
909.1296
918.0202
919.3758
923.6183
926.4285
930.5303
939.7640
946.9501
953.7514
954.3491
956.8057
957.5096
961.5401
967.2256
975.0926
981.3247
982.6264
987.2009
993.7075
1014.1716
1017.3316
1030.9038
1031.3719
1040.6792
1046.3541
1064.4272
1078.1005
1079.3869
1084.9299
1095.1779
1106.8552
1118.4420
1128.3980
1135.7430
1145.1065
1148.3055
1153.5928
1156.7651
1159.7991
1160.7794
1171.1041
1190.2294
1199.4914
1209.2289
1223.1115
1224.8718
1227.4271
1230.2343
1238.1254
1242.5706
1254.0313
1256.8461
1261.1275
1270.3264
1272.4583
1274.9512
1294.4648
1300.1563
1310.5942
1317.1203
1321.0009
1324.2692
1328.3693
1331.7217
1335.8493
1340.4562
1345.8962
1348.0254
1353.9222
1357.7250
1370.9423
1376.9503
1380.1527
1382.0163
1402.0629
1410.5691
1429.8171
1435.6592
1440.1301
1442.3315
1456.2486
1457.4590
1462.4435
1468.2102
1470.6050
1478.1782
1481.4799
1486.4810
1487.8589
1496.0864
1499.7573
1504.1511
1505.7829
1508.2626
1518.1486
1521.1238
1560.1466
1567.0894
1575.8346
1595.0815
1600.4919
1624.8149
1625.8823
1630.1493
1717.0082
1717.8863
2880.9150
2954.0315
2972.4991
2974.5510
2977.4173
2980.1169
2981.5665
2988.9371
2993.5214
3005.6009
3012.8017
3020.9996
3028.1755
3032.3027
3035.7925
3054.7215
3062.2709
3065.7156
3072.6652
3073.5890
3078.5047
3088.7295
3097.9268
3103.3077
3105.3973
3105.5512
3106.7032
3109.4042
3113.5978
3116.6101
3118.3624
3128.7395
3130.5977
3131.5071
3149.3339
3154.4929
3160.9714
3172.3847
3172.8013
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2644
4.0172
-0.6210
4.0735
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-275.8395
-262.8155
-269.2444
20.9810
7.8644
-18.5551
Report data
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