GENERAL INFO
Title:
000067059
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38918
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 N 3 O 3
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:
-775.337140832
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.4384
-0.6679
0.1524
6.4748
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.6799
-98.2990
-91.4484
24.2790
-0.8343
0.7437
JOB
|
Energies
Energy
Value
Units
SCF Done:
-775.337153788
Eh
Zero-point correction
0.180450
Eh
Thermal correction to Energy
0.194197
Eh
Thermal correction to Enthalpy
0.195141
Eh
Thermal correction to Gibbs Free Energy
0.138921
Eh
Sum of electronic and zero-point Energies
-775.156704
Eh
Sum of electronic and thermal Energies
-775.142957
Eh
Sum of electronic and thermal Enthalpies
-775.142012
Eh
Sum of electronic and thermal Free Energies
-775.198233
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.7426
48.5988
88.5595
100.3547
137.7166
144.1408
170.5526
208.6309
236.0114
265.3697
319.3471
350.5568
370.5686
400.4354
432.7325
443.9385
508.3523
527.9549
559.3500
574.8290
592.1083
643.9408
687.5492
692.4331
708.3749
756.8725
814.9707
820.7784
892.1151
892.5669
945.8928
958.4702
977.4693
985.1384
991.6502
1008.2253
1031.6663
1037.7395
1080.6790
1095.3055
1125.1381
1153.2998
1180.4340
1193.2698
1219.6105
1282.2942
1311.3454
1361.6951
1378.6977
1396.0838
1404.7307
1405.6385
1445.9056
1452.4500
1458.2404
1487.7896
1577.0295
1591.0682
1618.0115
1644.0547
2981.8724
3018.3194
3057.0840
3071.4178
3113.2230
3155.5739
3186.2394
3193.5968
3205.7044
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.4520
0.5429
-0.0031
6.4748
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.5203
-97.3212
-91.4054
24.3101
-0.0163
-0.0323
Report data
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