GENERAL INFO
Title:
000289646
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183230
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C9H13N3O4
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:
-814.960893926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0323
-3.7018
-1.2725
5.6198
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.1099
-86.7123
-95.3473
3.9584
-8.6092
2.4800
JOB
|
Energies
Energy
Value
Units
SCF Done:
-814.960889289
Eh
Zero-point correction
0.225670
Eh
Thermal correction to Energy
0.242162
Eh
Thermal correction to Enthalpy
0.243106
Eh
Thermal correction to Gibbs Free Energy
0.179039
Eh
Sum of electronic and zero-point Energies
-814.735219
Eh
Sum of electronic and thermal Energies
-814.718728
Eh
Sum of electronic and thermal Enthalpies
-814.717783
Eh
Sum of electronic and thermal Free Energies
-814.781850
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.5286
26.0448
37.4752
52.6073
72.5195
106.3829
121.8477
155.9123
173.2198
185.5355
246.0238
262.1298
270.7915
312.6592
340.4189
353.8828
376.1936
412.2241
423.3095
459.0064
490.4145
535.4553
570.3292
601.9227
613.4175
635.1890
688.3930
699.3723
716.1746
732.1981
754.5759
771.2395
778.3694
811.0497
849.0669
896.5870
931.1763
1000.4628
1018.9251
1050.2591
1050.8041
1078.2681
1101.4807
1128.7792
1144.0717
1184.8484
1212.4736
1218.2509
1226.0794
1272.0912
1283.3681
1316.7996
1339.7185
1348.3582
1367.5357
1374.4552
1383.0685
1406.2575
1421.4765
1449.8283
1456.0615
1470.5004
1477.7621
1611.3523
1615.3029
1640.9143
1661.8791
1664.5638
2951.7158
2986.0051
3005.0635
3022.5212
3067.0424
3073.3140
3093.3024
3096.8566
3156.1417
3478.2828
3520.7639
3526.4401
3622.8042
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0416
3.6779
1.3119
5.6198
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.6181
-87.1930
-95.4075
-4.5331
8.4032
2.4375
Report data
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