GENERAL INFO
Title:
000057421
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35934
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 11 N 1 O 2 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:
-913.803400574
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9454
-0.0258
-4.5289
6.0065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.8610
-77.7773
-76.8229
-0.0831
-13.6903
-0.0079
JOB
|
Energies
Energy
Value
Units
SCF Done:
-913.803400107
Eh
Zero-point correction
0.176832
Eh
Thermal correction to Energy
0.190219
Eh
Thermal correction to Enthalpy
0.191163
Eh
Thermal correction to Gibbs Free Energy
0.135282
Eh
Sum of electronic and zero-point Energies
-913.626568
Eh
Sum of electronic and thermal Energies
-913.613181
Eh
Sum of electronic and thermal Enthalpies
-913.612237
Eh
Sum of electronic and thermal Free Energies
-913.668118
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.3049
41.5897
60.8097
118.3106
131.9235
150.9560
191.5998
214.5886
233.6795
250.0468
313.8879
315.2875
376.7542
380.6661
404.5330
413.7236
517.9978
560.4952
593.9640
620.3682
643.0169
720.1509
785.8105
794.5753
849.7058
862.7967
865.3742
890.4064
964.3551
965.8254
980.5141
995.6745
1007.8861
1049.1872
1064.3553
1089.7067
1132.9484
1180.0056
1195.4944
1292.2381
1296.2383
1327.1350
1330.0888
1385.6670
1398.1830
1406.3687
1419.2648
1453.9704
1470.3071
1587.7179
1594.5375
1648.4018
3004.5564
3030.0735
3064.4805
3126.1547
3127.4599
3153.6644
3156.5227
3181.1370
3185.3132
3454.2241
3581.1859
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9321
-0.0060
4.5405
6.0065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.6374
-77.7772
-77.3046
-0.0166
12.6913
-0.0057
Report data
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