GENERAL INFO
Title:
000111221
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88594
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 6 Cl 2 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:
-2478.66966224
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
2.3032
0.0000
2.3032
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.5153
-155.0644
-156.6970
0.0000
0.0013
0.0002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2478.66966224
Eh
Zero-point correction
0.169228
Eh
Thermal correction to Energy
0.187032
Eh
Thermal correction to Enthalpy
0.187976
Eh
Thermal correction to Gibbs Free Energy
0.121815
Eh
Sum of electronic and zero-point Energies
-2478.500434
Eh
Sum of electronic and thermal Energies
-2478.482630
Eh
Sum of electronic and thermal Enthalpies
-2478.481686
Eh
Sum of electronic and thermal Free Energies
-2478.547847
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.4063
18.3556
57.8234
57.8519
79.9443
87.6229
146.4105
168.3385
169.6743
174.4546
216.6937
229.7698
237.5219
250.6367
282.3910
288.5776
313.6877
353.0062
375.8103
422.3636
427.5201
440.2829
450.8708
466.8625
473.5611
486.2540
533.2284
544.1573
565.7376
567.9440
626.2161
662.5614
666.8643
685.1496
694.0623
723.7153
761.2022
770.5327
778.7323
810.2950
842.5569
845.9903
867.8309
867.9183
925.7177
954.6723
979.4242
979.5959
1042.8188
1043.5311
1052.1863
1072.7107
1074.9271
1125.4013
1126.2865
1210.3861
1213.0604
1256.7170
1257.4381
1378.4252
1378.5123
1393.7200
1395.9545
1442.0695
1442.1553
1513.6692
1564.7433
1581.6295
1582.4773
1590.0664
1590.4201
1606.4453
3154.3127
3154.3561
3172.2745
3172.2834
3181.6170
3181.6407
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-2.3032
0.0000
2.3032
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.5153
-156.2182
-156.6970
0.0000
-0.0013
0.0002
Report data
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