GENERAL INFO
Title:
000113978
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87330
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 5 H 13 N 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:
-760.072013858
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0651
-1.3754
-1.7429
3.0322
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-44.3007
-65.3679
-64.7398
-3.4500
-1.3790
-3.0428
JOB
|
Energies
Energy
Value
Units
SCF Done:
-760.072035243
Eh
Zero-point correction
0.184151
Eh
Thermal correction to Energy
0.196292
Eh
Thermal correction to Enthalpy
0.197236
Eh
Thermal correction to Gibbs Free Energy
0.146233
Eh
Sum of electronic and zero-point Energies
-759.887884
Eh
Sum of electronic and thermal Energies
-759.875744
Eh
Sum of electronic and thermal Enthalpies
-759.874799
Eh
Sum of electronic and thermal Free Energies
-759.925802
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.4403
57.5544
68.5639
186.1196
197.9218
222.3265
243.2395
269.9064
299.1402
331.9483
337.0819
369.5782
401.3312
417.8085
423.7957
461.4628
465.4254
555.5570
585.2898
640.0617
689.4510
718.1839
756.2843
863.2734
919.9842
922.1445
966.5224
982.6040
1000.3836
1043.5669
1051.3166
1146.4930
1198.8616
1248.0147
1276.7747
1289.6213
1332.0370
1368.7499
1385.2755
1422.7982
1452.2770
1467.0589
1479.3198
1486.9952
1614.0971
1630.7494
1644.1145
2970.4735
2975.3371
2992.9337
3065.3888
3071.8663
3079.5430
3090.3678
3106.4022
3375.7029
3422.6320
3527.1078
3551.8400
3676.0264
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2691
0.5946
1.9219
3.0325
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-43.8439
-61.8646
-68.3726
0.6805
-1.2773
-0.2281
Report data
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