GENERAL INFO
Title:
000057221
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36039
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 10 Cl 2 N 2 O 2 S 1
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:
-1811.90730634
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5140
-0.3051
-0.3065
0.6717
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.9870
-96.9038
-101.4531
-8.7990
-8.3849
-1.3340
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1811.90731493
Eh
Zero-point correction
0.165365
Eh
Thermal correction to Energy
0.181494
Eh
Thermal correction to Enthalpy
0.182438
Eh
Thermal correction to Gibbs Free Energy
0.116522
Eh
Sum of electronic and zero-point Energies
-1811.741950
Eh
Sum of electronic and thermal Energies
-1811.725821
Eh
Sum of electronic and thermal Enthalpies
-1811.724877
Eh
Sum of electronic and thermal Free Energies
-1811.790793
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.7019
26.3191
27.7721
37.3412
44.8458
63.6218
78.0130
167.3711
170.5844
186.5440
191.0154
220.0974
231.7485
283.1501
299.7398
310.5674
331.6912
462.7736
489.6489
522.1986
571.6195
578.5951
649.8403
670.3272
693.3679
698.8984
731.5219
752.0699
766.9409
866.9468
893.1940
974.6810
1015.6729
1040.3122
1059.8147
1135.1050
1152.9539
1190.3912
1191.7946
1225.7190
1242.3147
1265.1112
1312.4239
1318.2562
1341.4655
1368.7307
1423.3844
1441.7242
1447.8722
1483.0857
1621.3576
1632.5151
1663.0650
2977.4419
3031.1322
3035.8565
3046.0727
3097.2347
3127.5960
3133.2518
3447.4182
3545.7167
3563.1783
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4873
0.3433
0.3107
0.6722
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.6746
-95.7323
-101.3563
7.2636
8.7464
-0.6071
Report data
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