GENERAL INFO
Title:
000110407
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89029
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 15 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:
-1917.13198447
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.8647
-2.1126
-3.5710
16.3983
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.8001
-166.7294
-148.1198
-12.6986
26.1075
4.9429
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1917.13198853
Eh
Zero-point correction
0.264636
Eh
Thermal correction to Energy
0.289549
Eh
Thermal correction to Enthalpy
0.290493
Eh
Thermal correction to Gibbs Free Energy
0.206639
Eh
Sum of electronic and zero-point Energies
-1916.867353
Eh
Sum of electronic and thermal Energies
-1916.842440
Eh
Sum of electronic and thermal Enthalpies
-1916.841495
Eh
Sum of electronic and thermal Free Energies
-1916.925350
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6111
21.1024
24.8004
40.7481
48.5959
60.7006
71.4476
77.0112
90.8163
97.1685
125.5350
128.8396
138.7413
140.0385
182.2674
197.4995
205.8537
230.8911
237.0999
254.3210
281.2534
293.0222
301.9803
316.9679
339.8596
347.7015
358.6216
377.6582
384.5541
400.3961
411.6747
416.2326
446.5207
461.4906
502.3648
515.8764
540.7162
557.7637
576.0201
605.9776
617.9783
641.2712
702.4698
722.6264
755.9600
817.8692
821.6932
826.5743
837.3857
859.6061
867.2374
879.1233
885.8388
891.4896
923.0092
926.3660
936.3084
968.8074
972.3288
980.2312
986.7942
996.5452
997.4507
1028.8887
1048.7200
1053.1987
1122.9480
1158.2974
1167.9459
1185.6966
1186.0964
1204.3173
1215.5222
1264.8549
1282.9141
1298.4100
1316.6791
1336.1965
1377.1531
1378.5711
1380.2346
1390.9385
1410.4263
1412.0998
1439.7514
1446.4828
1452.3429
1477.4834
1546.4336
1590.6917
1596.9287
1607.2149
1651.7346
2212.2556
2951.5031
2972.5665
2984.0304
3015.4943
3048.0037
3066.3973
3075.8181
3130.0944
3140.6252
3143.3803
3152.9001
3170.2871
3195.9945
3230.5439
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-15.7463
-0.1490
4.5728
16.3975
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.0272
-166.2927
-148.3192
21.7467
12.8352
5.5343
Report data
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