GENERAL INFO
Title:
000058278
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35454
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 14 N 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:
-972.333073700
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5219
-1.5391
1.7872
4.2387
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.4964
-90.1124
-94.9717
0.4144
4.5381
-0.3993
JOB
|
Energies
Energy
Value
Units
SCF Done:
-972.333066173
Eh
Zero-point correction
0.231567
Eh
Thermal correction to Energy
0.246493
Eh
Thermal correction to Enthalpy
0.247437
Eh
Thermal correction to Gibbs Free Energy
0.187246
Eh
Sum of electronic and zero-point Energies
-972.101499
Eh
Sum of electronic and thermal Energies
-972.086573
Eh
Sum of electronic and thermal Enthalpies
-972.085629
Eh
Sum of electronic and thermal Free Energies
-972.145820
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9830
28.9685
43.7725
64.0585
114.5318
129.3794
135.8017
176.6294
200.8174
259.2182
273.4634
330.4254
339.6019
356.2495
386.8170
414.9179
425.4106
450.5518
487.7972
510.8810
571.7835
613.4781
656.8671
676.6188
717.3940
740.6015
754.9775
763.4981
841.3541
864.7354
891.4600
920.9607
935.3090
943.6832
961.6544
980.1399
1001.8143
1031.6107
1056.4108
1060.3236
1096.8348
1099.7171
1128.0314
1142.6757
1173.1111
1177.4125
1206.2684
1237.9211
1255.9248
1299.7154
1326.9284
1341.7794
1363.1298
1383.8703
1393.0371
1417.3398
1427.0907
1439.6104
1457.6743
1466.7227
1474.1322
1486.1936
1503.4178
1578.4834
1601.4183
1628.1901
1637.4897
2865.3470
2936.8594
2944.9663
2957.4483
3010.5188
3027.7770
3080.1725
3107.3092
3112.9283
3117.6229
3128.6024
3142.8615
3162.9193
3171.7758
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7616
1.4459
-1.3135
4.2386
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.6043
-89.7402
-94.8563
-0.2055
-4.3180
1.0315
Report data
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