GENERAL INFO
Title:
000066729
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39186
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 N 2 O 4
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:
-758.364370723
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.9948
5.4690
0.3943
8.1242
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.6545
-81.3900
-87.3782
-6.8269
-2.1686
0.9387
JOB
|
Energies
Energy
Value
Units
SCF Done:
-758.364376249
Eh
Zero-point correction
0.185159
Eh
Thermal correction to Energy
0.198840
Eh
Thermal correction to Enthalpy
0.199784
Eh
Thermal correction to Gibbs Free Energy
0.144024
Eh
Sum of electronic and zero-point Energies
-758.179217
Eh
Sum of electronic and thermal Energies
-758.165537
Eh
Sum of electronic and thermal Enthalpies
-758.164592
Eh
Sum of electronic and thermal Free Energies
-758.220352
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-55.9699
55.1851
65.3836
71.3872
107.6739
119.8867
150.6833
156.3854
187.1917
244.0058
246.4580
277.7427
307.7382
350.0955
405.6462
461.3968
478.3882
502.5511
534.3467
551.2622
586.6173
610.3619
667.2464
697.0695
731.7771
737.0328
762.3813
810.7085
863.3030
881.6042
892.8500
932.6575
987.3846
998.6693
999.6615
1034.2386
1080.1431
1117.5512
1120.5483
1155.0244
1195.0049
1206.2021
1228.8794
1250.5383
1301.3910
1355.2819
1378.7947
1395.0251
1427.3377
1446.8560
1448.2850
1465.6548
1466.6856
1470.4800
1487.2913
1517.4166
1599.7156
1605.8178
1637.3995
2977.0410
2989.7703
3072.0527
3074.7015
3136.3242
3138.5033
3184.0392
3186.8314
3204.0062
3487.9840
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5638
5.9200
0.0160
8.1242
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.2167
-80.9426
-87.4254
-4.2658
-0.0659
-0.0184
Report data
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