GENERAL INFO
Title:
000067054
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38915
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 9 N 1 O 3 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:
-949.710351372
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3693
0.9873
1.1484
5.5788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.1211
-73.8934
-85.2241
7.9403
7.8142
-0.6165
JOB
|
Energies
Energy
Value
Units
SCF Done:
-949.710370190
Eh
Zero-point correction
0.152082
Eh
Thermal correction to Energy
0.165270
Eh
Thermal correction to Enthalpy
0.166214
Eh
Thermal correction to Gibbs Free Energy
0.113023
Eh
Sum of electronic and zero-point Energies
-949.558289
Eh
Sum of electronic and thermal Energies
-949.545100
Eh
Sum of electronic and thermal Enthalpies
-949.544156
Eh
Sum of electronic and thermal Free Energies
-949.597347
Eh
IR spectrum
Selected frequency:
.... select ....
Base
51.2656
94.8574
106.1422
136.2823
151.5191
168.7975
215.5753
236.4279
253.0546
303.9065
317.1127
326.9042
331.8048
368.5967
404.1706
418.0722
449.9286
461.0207
463.9655
535.5189
592.8635
668.4801
697.3901
749.0910
825.5605
828.9135
864.4565
880.8537
951.5598
953.2982
986.6156
1004.7825
1044.4321
1051.0361
1053.0856
1157.1380
1219.1607
1271.2626
1319.8860
1366.8319
1405.5186
1433.8084
1461.3643
1480.8584
1513.4458
1557.3406
1637.7982
1649.6304
2990.0478
3074.5166
3096.8501
3125.7878
3142.2130
3149.3528
3479.7252
3568.3251
3707.8973
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3566
0.8765
1.2888
5.5788
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.0600
-73.3309
-85.7344
7.5742
7.0021
-0.7756
Report data
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