GENERAL INFO
Title:
000064342
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40125
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 24 N 2 O 3 S 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-1677.73835059
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6300
-1.4773
1.9282
3.5801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.1398
-144.8342
-146.7074
2.8539
-17.3502
-1.8111
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1677.73819516
Eh
Zero-point correction
0.369777
Eh
Thermal correction to Energy
0.390336
Eh
Thermal correction to Enthalpy
0.391280
Eh
Thermal correction to Gibbs Free Energy
0.320143
Eh
Sum of electronic and zero-point Energies
-1677.368418
Eh
Sum of electronic and thermal Energies
-1677.347859
Eh
Sum of electronic and thermal Enthalpies
-1677.346915
Eh
Sum of electronic and thermal Free Energies
-1677.418053
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-26.3690
-13.0548
19.6307
34.4207
62.5993
84.5466
88.6973
104.6433
120.6136
140.5954
157.7355
169.9714
190.7510
217.2190
239.0032
249.4217
278.6903
285.5415
295.6717
300.4945
300.7487
355.4538
375.4293
393.3648
395.8016
400.2817
401.7494
425.0904
430.9490
447.2037
488.1424
516.5889
557.4645
593.8408
630.2917
639.5667
641.2563
703.3553
712.1723
751.0780
763.0461
769.6045
803.9353
806.5821
815.6102
837.8774
866.9332
868.9026
871.6163
878.9370
912.3133
918.2505
938.6584
940.4265
959.5278
964.3376
981.9733
988.0356
1013.6989
1040.1751
1045.3286
1048.0936
1058.8633
1064.4679
1099.1435
1102.0543
1103.7806
1106.2682
1106.6312
1113.5734
1144.5197
1155.0088
1175.0093
1181.9623
1196.0830
1239.9767
1246.6208
1262.4430
1281.9186
1285.2905
1290.0015
1301.5138
1303.6247
1309.5863
1312.5110
1316.9145
1325.4734
1341.2646
1343.7562
1353.5314
1355.7876
1360.6132
1363.6313
1373.3844
1401.2849
1437.6414
1448.7886
1451.2382
1456.9759
1461.1659
1463.1729
1466.8481
1483.9858
1591.9274
1649.4953
2898.9615
2945.0429
2951.3340
2952.4581
2956.9650
2960.0229
2962.0088
2962.3945
2971.4581
2990.7035
2991.0091
3003.6980
3005.4902
3010.6144
3011.0898
3017.5868
3020.8282
3021.0919
3026.3052
3033.1675
3095.2174
3327.3047
3452.2771
3624.5264
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6764
1.0862
-2.1157
3.5804
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.4981
-145.8452
-143.6475
1.5738
15.5865
-1.2485
Report data
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