GENERAL INFO
Title:
000118970
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89336
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 11 N 1 O 1 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:
-800.729236592
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8321
0.2616
-0.5623
1.0378
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.4558
-65.8400
-69.3103
-3.4288
-3.2406
2.4999
JOB
|
Energies
Energy
Value
Units
SCF Done:
-800.729234581
Eh
Zero-point correction
0.169197
Eh
Thermal correction to Energy
0.180772
Eh
Thermal correction to Enthalpy
0.181716
Eh
Thermal correction to Gibbs Free Energy
0.128900
Eh
Sum of electronic and zero-point Energies
-800.560038
Eh
Sum of electronic and thermal Energies
-800.548463
Eh
Sum of electronic and thermal Enthalpies
-800.547518
Eh
Sum of electronic and thermal Free Energies
-800.600335
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.6597
42.0115
53.8830
64.2122
113.5962
132.7987
179.3611
238.2503
295.7958
311.7655
380.1532
555.4791
590.9270
597.7502
680.3520
693.8339
725.6495
732.1468
784.1877
820.1330
844.2427
872.3619
876.8573
908.2309
939.3450
1005.5856
1016.4643
1048.9052
1077.5756
1103.1508
1109.0860
1135.2060
1209.6214
1225.9428
1237.8480
1251.2998
1277.8152
1302.0902
1366.0892
1377.5626
1437.4653
1451.6060
1483.8533
1486.0126
1586.9177
1638.8902
2909.3773
3002.2372
3026.9762
3041.0584
3087.6539
3101.3023
3218.8788
3234.0965
3267.9565
3483.5585
3613.7154
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8278
0.0933
0.6188
1.0377
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.7376
-64.7919
-70.4864
4.1932
1.0081
-0.4333
Report data
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