GENERAL INFO
Title:
000119131
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89248
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 N 3 O 1
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:
-625.155526899
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6104
-2.6686
-0.7363
2.8348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.5917
-64.7242
-85.1716
-2.2848
-5.0965
-2.7244
JOB
|
Energies
Energy
Value
Units
SCF Done:
-625.155527327
Eh
Zero-point correction
0.176228
Eh
Thermal correction to Energy
0.187519
Eh
Thermal correction to Enthalpy
0.188463
Eh
Thermal correction to Gibbs Free Energy
0.138716
Eh
Sum of electronic and zero-point Energies
-624.979300
Eh
Sum of electronic and thermal Energies
-624.968008
Eh
Sum of electronic and thermal Enthalpies
-624.967064
Eh
Sum of electronic and thermal Free Energies
-625.016811
Eh
IR spectrum
Selected frequency:
.... select ....
Base
57.0567
71.1666
104.0461
163.7440
225.8213
271.6994
300.1931
317.0239
371.5855
391.6301
401.0185
432.4317
473.5129
514.6730
571.1168
586.4970
588.4650
617.7405
627.8394
710.4697
721.0125
728.3076
761.8510
764.9966
801.9353
824.7750
858.7218
917.7794
926.6667
938.6018
984.4320
993.6099
1010.6036
1039.8594
1072.7396
1116.8304
1149.2972
1200.6762
1257.8649
1276.3640
1302.6750
1329.2780
1332.6531
1367.5686
1398.3590
1413.5809
1438.6880
1471.1312
1542.4442
1565.3336
1584.2205
1597.4994
1613.1229
1647.4976
3118.1475
3131.2494
3133.0853
3141.6756
3166.4531
3186.4500
3515.9557
3522.8497
3690.4739
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6057
2.6652
-0.7523
2.8348
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.4945
-64.8173
-85.2115
-2.3843
5.1873
2.6070
Report data
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