GENERAL INFO
Title:
000118916
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89370
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 8 N 4 O 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:
-941.599690038
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2799
0.6442
2.5482
5.8980
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.6165
-108.3199
-100.4590
24.3434
-20.0826
3.9323
JOB
|
Energies
Energy
Value
Units
SCF Done:
-941.599703978
Eh
Zero-point correction
0.175328
Eh
Thermal correction to Energy
0.191900
Eh
Thermal correction to Enthalpy
0.192845
Eh
Thermal correction to Gibbs Free Energy
0.126317
Eh
Sum of electronic and zero-point Energies
-941.424376
Eh
Sum of electronic and thermal Energies
-941.407804
Eh
Sum of electronic and thermal Enthalpies
-941.406859
Eh
Sum of electronic and thermal Free Energies
-941.473387
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6131
20.8262
37.2539
52.3857
55.9845
63.0917
89.9816
107.7486
160.7349
179.3967
213.8967
228.5843
262.4346
276.2276
348.0013
367.1739
435.0580
452.4236
487.7181
544.3329
557.1617
566.2944
589.7136
605.2493
616.9544
639.8412
685.6787
704.9908
725.4947
737.2445
802.8540
832.7720
862.5032
874.9133
899.8658
913.2070
916.8681
937.1149
983.9824
1009.8050
1019.8625
1043.7055
1099.1228
1115.3612
1138.8522
1173.6413
1197.7364
1238.3164
1241.0695
1251.4963
1280.7857
1339.7818
1349.0319
1364.0818
1384.7473
1390.6919
1446.9019
1449.7713
1467.4543
1484.6231
1513.6037
1544.4045
1607.2261
1627.2493
2982.8280
3000.9195
3066.3361
3101.5008
3105.9167
3244.2857
3263.3304
3569.0108
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.1746
1.5906
-2.3414
5.8981
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.7258
-107.5289
-100.1713
-31.0589
-5.9024
-3.6093
Report data
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