GENERAL INFO
Title:
000112686
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87950
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 14 O 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:
-2316.56319934
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.8340
-0.3135
5.2908
14.8145
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.8336
-220.5084
-207.3504
19.7129
1.6758
-3.5662
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2316.56313683
Eh
Zero-point correction
0.303149
Eh
Thermal correction to Energy
0.332394
Eh
Thermal correction to Enthalpy
0.333338
Eh
Thermal correction to Gibbs Free Energy
0.243621
Eh
Sum of electronic and zero-point Energies
-2316.259988
Eh
Sum of electronic and thermal Energies
-2316.230743
Eh
Sum of electronic and thermal Enthalpies
-2316.229799
Eh
Sum of electronic and thermal Free Energies
-2316.319515
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.4001
31.2110
44.6237
50.2479
54.3177
75.8846
88.5469
95.5262
104.9154
112.5434
116.2834
122.3797
134.2371
146.7279
164.2380
169.1987
175.3638
190.4530
217.7012
219.9502
233.4290
244.5841
252.1861
268.4338
285.9752
291.4556
304.4349
312.4821
332.2003
342.0937
345.1015
357.0720
372.4614
381.0544
405.2824
423.1255
430.8853
437.4153
462.0087
479.0405
486.9829
498.4141
507.7156
535.2165
555.5538
571.5194
579.1551
594.6959
602.1184
610.1598
616.4861
628.9392
631.8624
656.2464
673.7823
683.4415
708.8915
726.4723
733.3216
746.9492
759.7782
771.0586
782.7762
799.8212
808.8182
824.2891
833.5590
840.6973
847.5228
886.0295
905.7355
908.9027
919.4751
940.0106
960.1348
960.4445
968.6402
974.4065
979.5353
983.7231
987.7778
989.5426
1010.6277
1013.6321
1048.9453
1096.2205
1101.2852
1132.5666
1137.7178
1184.4146
1194.3313
1211.6804
1212.6684
1225.5915
1265.8289
1286.8655
1291.9423
1306.2682
1314.3447
1325.9252
1334.3242
1347.1201
1381.9352
1394.5809
1407.1331
1421.5946
1437.4203
1464.8458
1472.6050
1479.8961
1530.8694
1540.7581
1545.0656
1576.9376
1596.9209
1604.9735
1618.4058
1646.7719
2402.4692
3000.0041
3086.8572
3141.0813
3144.6012
3151.1550
3152.1676
3155.5549
3161.7806
3162.2801
3167.6703
3181.3470
3184.3634
3531.3899
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.4987
0.0177
-3.0441
14.8148
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-208.6765
-221.7010
-207.1111
-21.3897
-1.7944
1.2210
Report data
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