GENERAL INFO
Title:
000109013
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85615
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 30 O 2 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:
-1801.39798405
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7117
-4.2803
-0.8139
5.7237
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.9046
-174.6809
-174.1924
-15.5420
-10.8195
-7.1090
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1801.39793108
Eh
Zero-point correction
0.464301
Eh
Thermal correction to Energy
0.493276
Eh
Thermal correction to Enthalpy
0.494220
Eh
Thermal correction to Gibbs Free Energy
0.400157
Eh
Sum of electronic and zero-point Energies
-1800.933630
Eh
Sum of electronic and thermal Energies
-1800.904655
Eh
Sum of electronic and thermal Enthalpies
-1800.903711
Eh
Sum of electronic and thermal Free Energies
-1800.997774
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.6362
10.5166
16.2061
21.3276
23.6292
32.2381
45.8976
48.9517
54.9312
65.0726
76.5143
97.8194
106.9745
120.5821
124.0592
130.0045
149.9661
157.5093
184.7664
203.8969
210.1243
220.1827
229.8761
230.5176
245.4072
277.4383
296.2493
315.2670
328.5774
353.8282
356.4986
363.4616
369.4919
383.8740
385.6929
388.9802
435.1758
438.9169
450.3333
455.5501
479.9340
487.7515
494.7442
517.1374
602.3015
603.7508
671.7541
677.0904
715.5525
724.7264
725.9448
727.1322
733.9834
751.9298
763.0705
786.2139
806.4148
807.9306
835.5156
841.1900
855.6016
872.2449
894.6583
895.6400
908.3056
918.6977
927.7048
935.9899
939.8497
954.4848
987.9945
999.8977
1032.8212
1036.0798
1043.6866
1047.4112
1068.2409
1075.4345
1081.5505
1093.4416
1105.1368
1110.0750
1116.8414
1121.0363
1161.3975
1163.2418
1191.9249
1196.0667
1205.4343
1208.8670
1217.5345
1238.6954
1248.3937
1252.8223
1256.6781
1266.4554
1277.4888
1278.3110
1282.9805
1284.6777
1286.1410
1290.5433
1303.5405
1319.8183
1337.7935
1340.3054
1351.3926
1357.8993
1383.6898
1384.7106
1387.0121
1391.5667
1392.7382
1393.6525
1456.7031
1459.3842
1463.0471
1466.8638
1470.2026
1472.2746
1474.5758
1476.0144
1476.4076
1481.9223
1485.0117
1486.2688
1487.4336
1488.8420
1572.8909
1574.8495
1607.0973
1607.9034
2949.4769
2957.2902
2958.1856
2958.8671
2964.4711
2968.2747
2971.1719
2971.6007
2973.7712
2976.1134
2987.8155
2994.9980
3006.8781
3010.4567
3021.1836
3031.7266
3040.1783
3043.2476
3065.1964
3067.2869
3069.9778
3071.5948
3103.6774
3108.4708
3132.0600
3133.6902
3138.0280
3141.7306
3571.6561
3572.7426
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6329
3.2398
-3.0106
5.7235
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.7688
-164.7720
-163.0646
-19.3973
6.1454
-6.4054
Report data
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