GENERAL INFO
Title:
000104563
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87107
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 13 N 3 O 2
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:
-626.606592320
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1340
3.3509
-0.3180
6.9969
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.4923
-71.6624
-79.0656
-11.4871
-1.6371
-1.8889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-626.606594161
Eh
Zero-point correction
0.211769
Eh
Thermal correction to Energy
0.225502
Eh
Thermal correction to Enthalpy
0.226446
Eh
Thermal correction to Gibbs Free Energy
0.171466
Eh
Sum of electronic and zero-point Energies
-626.394825
Eh
Sum of electronic and thermal Energies
-626.381092
Eh
Sum of electronic and thermal Enthalpies
-626.380148
Eh
Sum of electronic and thermal Free Energies
-626.435128
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.1520
57.2429
87.9332
110.7998
117.9974
156.6900
181.1280
225.9937
255.2354
258.4147
275.8294
319.2568
356.8112
373.5288
395.1826
409.6801
443.8131
451.3858
533.4298
607.0084
639.3322
646.7497
675.6123
716.1527
728.8628
748.7227
782.4803
845.3707
880.3924
911.0306
991.4692
1039.1419
1053.2185
1068.4846
1110.1991
1131.2216
1172.4235
1183.8735
1199.8957
1249.8596
1252.2162
1278.3127
1292.3814
1316.3446
1343.4839
1364.6072
1397.3024
1423.7141
1464.3281
1475.5900
1476.9521
1478.0644
1481.6365
1491.9655
1497.9507
1567.3107
1625.5811
1643.4401
1658.1623
2979.0916
2987.2294
2998.7034
3008.0793
3043.8961
3072.8814
3086.0107
3089.2563
3099.0112
3134.7653
3196.1980
3576.3828
3715.0736
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2497
3.1203
-0.4018
6.9969
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.7592
-72.4314
-79.0165
-11.7888
-1.3774
-2.1681
Report data
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