GENERAL INFO
Title:
000081399
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/49995
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 10 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:
-1258.59082829
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0001
2.0530
-0.0016
2.0530
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.2048
-83.1198
-103.8554
0.0023
3.1980
-0.0049
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1258.59082822
Eh
Zero-point correction
0.174508
Eh
Thermal correction to Energy
0.187764
Eh
Thermal correction to Enthalpy
0.188708
Eh
Thermal correction to Gibbs Free Energy
0.133470
Eh
Sum of electronic and zero-point Energies
-1258.416321
Eh
Sum of electronic and thermal Energies
-1258.403064
Eh
Sum of electronic and thermal Enthalpies
-1258.402120
Eh
Sum of electronic and thermal Free Energies
-1258.457358
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.2157
65.8359
70.8689
108.0966
110.5542
128.8949
201.9362
218.1738
242.6890
280.8883
359.0462
391.7182
403.3013
407.3766
422.0043
493.4769
511.6904
538.7558
624.1173
636.7369
679.1280
711.9992
725.5963
755.1521
809.0084
825.4348
830.7823
842.4599
874.1576
874.8971
940.7660
946.7166
960.3862
961.6774
987.9083
1002.4992
1018.0442
1090.0323
1091.3442
1124.8139
1125.2569
1196.1296
1210.4835
1294.4859
1302.8897
1303.6566
1332.2703
1364.2590
1409.7387
1410.5262
1467.5211
1503.3429
1554.4694
1574.7676
1606.8410
1609.7177
2451.9366
2451.9992
3122.3452
3124.0774
3131.3823
3134.3528
3145.8501
3149.1874
3154.8377
3157.4576
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
2.0530
0.0014
2.0530
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1896
-83.1572
-103.8706
-0.0022
3.1869
0.0026
Report data
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