GENERAL INFO
Title:
000277551
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/173421
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C14H14N2O2S
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:
-1198.57876759
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0319
4.8419
2.2565
5.4406
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.2916
-117.6165
-119.0800
20.3411
1.5202
-12.8582
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1198.57875477
Eh
Zero-point correction
0.247718
Eh
Thermal correction to Energy
0.266506
Eh
Thermal correction to Enthalpy
0.267450
Eh
Thermal correction to Gibbs Free Energy
0.196688
Eh
Sum of electronic and zero-point Energies
-1198.331037
Eh
Sum of electronic and thermal Energies
-1198.312249
Eh
Sum of electronic and thermal Enthalpies
-1198.311305
Eh
Sum of electronic and thermal Free Energies
-1198.382067
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.8281
23.5908
28.6341
31.5762
52.4789
68.9149
108.8766
121.0679
131.7447
164.8680
194.1738
216.5669
227.9710
260.3419
286.7530
303.9815
335.3794
379.5534
384.6530
395.0751
403.9682
408.5359
443.7237
494.4933
509.8297
514.0962
585.0303
614.7073
621.1599
636.2866
697.3019
707.6020
742.2607
770.3106
777.8156
812.7240
829.6325
850.0041
852.3808
861.4852
908.9949
940.7046
949.9854
965.0027
983.3358
984.2105
987.3314
991.1483
993.7367
1001.4050
1019.1885
1030.1423
1049.5770
1054.9939
1085.9675
1120.6751
1172.8027
1182.8738
1186.1430
1218.9889
1238.8300
1275.2547
1298.4177
1321.2624
1374.3241
1382.5643
1392.7944
1398.1230
1399.5814
1438.3631
1471.1212
1473.9167
1474.6430
1483.1869
1554.4883
1589.1029
1595.5520
1596.7142
1611.5361
2981.4196
2992.3541
3064.1822
3093.4629
3118.1370
3130.1772
3136.9833
3138.8991
3143.6322
3158.5858
3164.8626
3168.5390
3169.4326
3215.5840
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6355
4.7045
-2.6584
5.4409
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.0563
-117.5239
-121.3481
-17.8626
1.6205
12.7910
Report data
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