GENERAL INFO
Title:
000114798
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90060
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 9 N 5
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:
-545.200704078
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6641
3.6330
-0.1641
3.9994
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-54.5873
-73.8721
-72.0717
-1.9558
-1.8658
-0.2137
JOB
|
Energies
Energy
Value
Units
SCF Done:
-545.200727478
Eh
Zero-point correction
0.165008
Eh
Thermal correction to Energy
0.175164
Eh
Thermal correction to Enthalpy
0.176109
Eh
Thermal correction to Gibbs Free Energy
0.129253
Eh
Sum of electronic and zero-point Energies
-545.035720
Eh
Sum of electronic and thermal Energies
-545.025563
Eh
Sum of electronic and thermal Enthalpies
-545.024619
Eh
Sum of electronic and thermal Free Energies
-545.071474
Eh
IR spectrum
Selected frequency:
.... select ....
Base
58.9996
93.0031
167.9709
199.0138
201.8030
252.0958
268.8576
296.9135
402.1440
480.9962
526.7957
540.4617
566.5268
578.4589
581.8794
627.5499
643.0540
664.5289
759.6292
774.3628
799.7292
861.9879
875.3752
894.0369
934.6021
970.7123
1034.6683
1094.0334
1107.7821
1130.7467
1186.4229
1189.3109
1239.4320
1249.6884
1311.7533
1347.8653
1348.8925
1358.9504
1383.7052
1394.8485
1452.2919
1461.6367
1468.5862
1484.0999
1489.4157
1527.3984
1587.8363
1644.4338
2994.3896
3020.2090
3078.9950
3094.3112
3112.5543
3164.5064
3225.4207
3534.4571
3689.8333
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2394
-3.8024
0.0374
3.9994
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-54.6226
-74.3651
-72.0879
0.0306
2.0442
0.6645
Report data
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