GENERAL INFO
Title:
000119138
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89244
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 O 10 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:
-1619.18860289
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0002
-0.9067
-0.0001
0.9067
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.1067
-142.5866
-168.1660
-0.0001
16.3325
0.0003
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1619.18851513
Eh
Zero-point correction
0.353237
Eh
Thermal correction to Energy
0.377545
Eh
Thermal correction to Enthalpy
0.378489
Eh
Thermal correction to Gibbs Free Energy
0.299610
Eh
Sum of electronic and zero-point Energies
-1618.835278
Eh
Sum of electronic and thermal Energies
-1618.810970
Eh
Sum of electronic and thermal Enthalpies
-1618.810026
Eh
Sum of electronic and thermal Free Energies
-1618.888905
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.2674
15.1331
31.7523
59.6918
69.2359
83.1682
95.1777
103.7415
104.9896
115.6424
128.4677
140.8162
163.0450
165.8729
213.1527
234.8852
235.4322
241.5111
244.1392
260.9320
278.0414
295.0380
307.7443
337.6714
349.2628
371.3275
376.2999
381.1540
391.0186
403.5626
408.0927
426.0457
431.8693
447.4458
450.3915
458.2600
461.2292
487.7229
495.4305
498.5363
521.8539
555.3769
567.4657
660.8731
665.3761
719.2182
722.4650
766.9905
774.1909
789.6057
805.2828
857.2380
861.5810
940.5228
941.9503
957.1764
961.0841
979.0685
987.1345
1000.3001
1000.9555
1011.7742
1012.3204
1040.6297
1043.4542
1047.7693
1052.8739
1071.4044
1077.1851
1077.7658
1092.7781
1104.7008
1105.8829
1166.2256
1167.9298
1187.8710
1189.5505
1208.1352
1212.4375
1213.7832
1229.2766
1235.3644
1240.8045
1243.6773
1252.6467
1265.7640
1266.5731
1305.0748
1305.6320
1312.6463
1312.6699
1322.0570
1324.5254
1334.9041
1338.6742
1341.8906
1349.3550
1366.6251
1367.8733
1382.4742
1384.0106
1384.5919
1385.3807
1391.6929
1391.9811
1460.5496
1460.5563
2946.6198
2946.6892
2957.9164
2958.1097
2964.4558
2967.2060
2979.0110
2979.2710
3003.8170
3004.2813
3016.4277
3016.4930
3095.7724
3095.8281
3508.0170
3508.0470
3522.0349
3522.2306
3551.2738
3551.3077
3558.9458
3559.0165
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0002
-0.0001
-0.9064
0.9064
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.7092
-162.5593
-142.6922
-18.7972
0.0002
0.0003
Report data
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