GENERAL INFO
Title:
000081385
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50015
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 8 N 2 O 4 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:
-1078.84750949
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0772
4.3566
2.9962
5.2880
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.9681
-90.0678
-89.6823
-11.2480
13.5170
-3.0629
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1078.84753631
Eh
Zero-point correction
0.149510
Eh
Thermal correction to Energy
0.163931
Eh
Thermal correction to Enthalpy
0.164875
Eh
Thermal correction to Gibbs Free Energy
0.106810
Eh
Sum of electronic and zero-point Energies
-1078.698026
Eh
Sum of electronic and thermal Energies
-1078.683605
Eh
Sum of electronic and thermal Enthalpies
-1078.682661
Eh
Sum of electronic and thermal Free Energies
-1078.740727
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.0243
30.7497
81.0993
105.6256
117.5065
149.0471
185.2046
212.3251
218.0498
240.0263
271.8836
288.6999
311.8612
355.4747
374.3557
396.7630
419.6105
432.6263
467.9881
519.2339
550.7940
613.1973
664.4231
682.7261
729.9844
756.1080
792.8872
800.4898
835.5492
845.1876
913.1414
945.3947
984.0205
1003.1086
1043.0313
1059.9222
1073.6758
1081.9210
1156.9543
1198.3719
1208.9660
1261.7220
1352.6169
1375.7220
1401.4658
1406.5211
1453.5064
1462.6119
1470.0793
1535.2696
1582.1427
1599.7473
2999.6807
3084.9198
3102.0858
3150.0611
3168.8365
3171.4268
3370.2030
3537.6163
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1534
4.2731
3.1112
5.2879
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.4310
-90.3800
-90.6165
-13.0083
12.6849
-2.2916
Report data
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