GENERAL INFO
Title:
000111451
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88466
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 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:
-1866.92678589
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3920
-7.2401
-0.0419
7.3728
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.2205
-150.0098
-148.2505
-4.4130
-0.2740
0.4975
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1866.92681938
Eh
Zero-point correction
0.340494
Eh
Thermal correction to Energy
0.366675
Eh
Thermal correction to Enthalpy
0.367619
Eh
Thermal correction to Gibbs Free Energy
0.281205
Eh
Sum of electronic and zero-point Energies
-1866.586325
Eh
Sum of electronic and thermal Energies
-1866.560144
Eh
Sum of electronic and thermal Enthalpies
-1866.559200
Eh
Sum of electronic and thermal Free Energies
-1866.645615
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.6237
26.4937
29.0547
36.9667
47.6365
63.0334
65.7385
72.5986
96.3517
98.2533
104.0268
112.8314
124.6790
130.6898
158.7076
173.2621
175.7797
203.3722
213.7098
230.4519
237.0088
260.6284
278.6726
301.5113
310.6024
317.0684
341.6582
346.5283
351.7657
365.8060
415.2227
421.9654
456.6082
464.5008
480.9406
490.7668
505.7850
541.3051
548.9423
589.2621
595.3035
615.7669
621.1895
662.0101
675.7587
692.6422
720.0076
772.7505
791.6549
826.6997
829.4773
842.1203
845.9169
882.8529
895.7413
910.3126
918.8332
943.9346
946.2560
978.0075
988.9403
1001.2653
1018.8115
1037.1612
1044.0531
1046.6427
1050.8272
1079.0673
1099.0744
1111.5532
1119.5080
1127.2828
1170.1225
1180.7001
1186.7408
1208.3796
1211.4353
1226.0296
1229.3653
1231.6987
1240.2423
1270.8229
1288.2529
1290.3860
1294.2512
1305.1673
1316.7498
1321.9507
1338.8369
1343.6474
1356.5502
1365.6716
1377.9061
1384.0353
1388.1660
1400.3826
1435.2371
1441.3233
1443.9318
1444.2111
1447.5682
1449.7687
1615.6810
1642.2495
2352.6327
2455.0527
2986.6410
3004.5079
3009.5958
3020.0384
3027.2317
3034.3189
3041.7103
3045.0650
3049.9512
3051.8758
3097.2123
3098.2644
3125.2593
3129.4340
3138.8367
3142.2927
3424.5766
3445.3818
3511.1126
3530.0264
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7744
-7.1545
0.1627
7.3730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.3796
-153.4964
-148.1983
-2.1126
0.7365
-0.8486
Report data
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