GENERAL INFO
Title:
000064955
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38814
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 11 N 1 O 8 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:
-1914.74577243
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6197
7.1615
0.0011
7.6257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.8242
-132.9968
-153.2664
0.1136
-20.5930
4.1253
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1914.74576103
Eh
Zero-point correction
0.221263
Eh
Thermal correction to Energy
0.245619
Eh
Thermal correction to Enthalpy
0.246563
Eh
Thermal correction to Gibbs Free Energy
0.164639
Eh
Sum of electronic and zero-point Energies
-1914.524498
Eh
Sum of electronic and thermal Energies
-1914.500142
Eh
Sum of electronic and thermal Enthalpies
-1914.499198
Eh
Sum of electronic and thermal Free Energies
-1914.581122
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7966
20.6503
26.9002
37.2046
58.3547
72.9041
76.1915
90.1801
91.8475
138.1076
145.6383
149.1835
163.8342
178.8549
179.6116
205.1972
220.6896
226.0676
247.4533
268.6550
282.9270
293.8477
309.3022
318.6238
322.6427
342.3296
346.7638
350.5356
371.0772
399.7208
415.4295
443.6600
499.8723
507.1925
525.9314
534.5920
564.1552
569.4236
576.8106
592.6559
599.6985
609.0955
632.6694
653.4107
739.3477
810.4143
811.5852
829.4141
838.4889
849.5428
856.1780
862.8663
871.8653
913.5091
939.4369
950.0790
970.3240
970.6895
994.9930
1031.2715
1043.3502
1052.1872
1055.9768
1066.3647
1099.7460
1120.9752
1172.8182
1207.7715
1241.7165
1256.2391
1281.7361
1351.7097
1380.4647
1390.2327
1405.2878
1422.5418
1442.2220
1449.4066
1468.4774
1511.6656
1545.7041
1589.8303
1606.2929
1616.4627
1645.3910
2998.1465
3097.7106
3103.7229
3138.7947
3156.4784
3160.5801
3162.9094
3402.1038
3478.7808
3480.3040
3601.4408
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0197
7.0022
-0.0523
7.6257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-176.0674
-131.6536
-154.3109
-2.1840
-21.3608
2.9361
Report data
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