GENERAL INFO
Title:
000108210
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86138
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 7 Cl 5 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:
-3346.87594211
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8494
-3.1608
0.7628
3.7407
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-185.4710
-167.7246
-159.1685
-13.1174
25.3452
-3.1511
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3346.87600250
Eh
Zero-point correction
0.163507
Eh
Thermal correction to Energy
0.185106
Eh
Thermal correction to Enthalpy
0.186050
Eh
Thermal correction to Gibbs Free Energy
0.110113
Eh
Sum of electronic and zero-point Energies
-3346.712495
Eh
Sum of electronic and thermal Energies
-3346.690897
Eh
Sum of electronic and thermal Enthalpies
-3346.689953
Eh
Sum of electronic and thermal Free Energies
-3346.765889
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.4367
27.7334
33.9229
54.8985
75.3373
82.3480
112.7283
117.9604
129.3674
139.6416
148.7038
167.1512
196.0884
199.1158
204.6449
214.8513
227.2503
238.1991
258.8131
302.3716
312.0144
319.7828
328.2384
335.1371
368.8971
403.2055
438.6876
465.1627
469.7358
495.2617
513.8781
515.8988
550.8958
587.7597
608.7071
643.2383
657.3917
719.5920
735.1177
744.7246
749.6286
795.8622
820.2532
841.1587
891.6803
894.3534
930.1481
951.7633
977.8517
998.2763
1015.6838
1040.5745
1089.9456
1093.0457
1155.4959
1163.6073
1232.5199
1264.3947
1304.2798
1321.0800
1343.7375
1353.9241
1362.8153
1409.0607
1416.4337
1422.4633
1456.0842
1545.4706
1555.7607
1574.4677
1591.4296
3032.2426
3134.8901
3157.9942
3166.6411
3181.3006
3182.0101
3190.2105
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7879
2.0736
2.5484
3.7404
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-186.9268
-166.5264
-159.6471
4.5512
-28.4268
-4.4087
Report data
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