GENERAL INFO
Title:
000108713
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85806
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 8 N 4 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:
-715.419237485
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5443
-4.5025
0.0004
4.5353
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.8768
-78.1689
-80.2835
-4.2931
0.0009
0.0005
JOB
|
Energies
Energy
Value
Units
SCF Done:
-715.419252718
Eh
Zero-point correction
0.161648
Eh
Thermal correction to Energy
0.174029
Eh
Thermal correction to Enthalpy
0.174973
Eh
Thermal correction to Gibbs Free Energy
0.123110
Eh
Sum of electronic and zero-point Energies
-715.257605
Eh
Sum of electronic and thermal Energies
-715.245224
Eh
Sum of electronic and thermal Enthalpies
-715.244280
Eh
Sum of electronic and thermal Free Energies
-715.296143
Eh
IR spectrum
Selected frequency:
.... select ....
Base
62.0789
88.7022
99.7993
126.9042
178.2055
218.1235
219.0711
249.1862
279.6888
301.8027
316.9989
353.5364
379.3592
412.0402
436.7567
519.8666
570.9365
582.1886
607.9934
662.1391
681.4835
698.6675
704.8750
709.1465
735.7505
755.2197
811.5958
933.3395
972.1020
1094.8090
1120.5845
1126.2869
1142.6753
1171.1961
1196.5388
1228.3454
1241.9924
1310.9582
1325.2627
1362.7634
1400.9933
1435.8433
1461.0552
1465.1655
1485.5139
1488.5561
1503.0514
1530.4554
1591.7804
1639.5956
1674.7584
1703.9048
2996.6262
3008.1254
3094.3408
3102.6875
3105.5341
3125.1464
3531.7469
3621.3102
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7799
-4.4675
0.0004
4.5351
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.3610
-79.3676
-80.2832
-5.5415
0.0008
0.0006
Report data
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