GENERAL INFO
Title:
000109849
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84960
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 13 N 1 O 5 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:
-1728.55070248
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1490
4.9196
2.8431
7.6680
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-148.1214
-145.0394
-129.5134
-13.9677
-0.7235
-8.4303
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1728.55069620
Eh
Zero-point correction
0.238453
Eh
Thermal correction to Energy
0.259460
Eh
Thermal correction to Enthalpy
0.260404
Eh
Thermal correction to Gibbs Free Energy
0.186894
Eh
Sum of electronic and zero-point Energies
-1728.312243
Eh
Sum of electronic and thermal Energies
-1728.291236
Eh
Sum of electronic and thermal Enthalpies
-1728.290292
Eh
Sum of electronic and thermal Free Energies
-1728.363802
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.5433
20.6484
23.3345
29.8175
47.7452
68.0345
105.1657
116.5854
136.1409
145.4065
160.7030
178.4132
205.4772
221.9221
226.6951
247.2486
266.1526
273.7311
302.6612
309.6647
320.5044
333.4461
346.8127
385.6639
402.5603
406.2434
434.1494
447.6775
468.4710
483.4286
493.5550
518.8162
538.2304
543.1321
588.0813
612.8656
622.0214
670.1810
708.4842
720.8680
755.7462
766.9215
784.7242
818.3334
828.9583
830.0533
848.6076
868.3294
885.0856
908.8665
957.5652
967.1441
967.4687
980.4138
983.2876
992.0364
993.5891
1047.7971
1049.8703
1052.8540
1057.4123
1093.9006
1121.1589
1144.9245
1185.7945
1218.6683
1271.1660
1288.9892
1297.2599
1381.5504
1384.1400
1390.5491
1401.2779
1447.6841
1470.8525
1473.8670
1474.3738
1483.1324
1545.3423
1594.3585
1596.2425
1615.1250
1643.2540
2982.1476
3065.2389
3094.5622
3136.6396
3138.5423
3146.3087
3148.6427
3161.0339
3167.7481
3185.6800
3326.4852
3481.7561
3634.4556
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7906
5.3247
2.7386
7.6683
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.8693
-143.9695
-128.9235
-15.0823
-0.3796
-7.4124
Report data
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