GENERAL INFO
Title:
000267206
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/165305
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C13H9N3O2
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:
-814.360864730
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.2219
2.2238
-0.1413
9.4873
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.1336
-87.7950
-107.5939
-1.2207
0.1396
-0.2000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-814.360858512
Eh
Zero-point correction
0.196612
Eh
Thermal correction to Energy
0.210558
Eh
Thermal correction to Enthalpy
0.211502
Eh
Thermal correction to Gibbs Free Energy
0.155474
Eh
Sum of electronic and zero-point Energies
-814.164246
Eh
Sum of electronic and thermal Energies
-814.150301
Eh
Sum of electronic and thermal Enthalpies
-814.149357
Eh
Sum of electronic and thermal Free Energies
-814.205384
Eh
IR spectrum
Selected frequency:
.... select ....
Base
50.5019
61.5877
79.8411
124.2690
131.4946
187.5221
189.9950
234.7901
253.9168
295.5651
320.0176
388.3008
389.4734
429.7906
456.8692
465.8881
483.6232
491.2242
535.6419
558.3150
571.7985
581.1403
623.6875
658.7695
673.6092
700.1039
711.0480
742.4145
743.8850
790.4656
802.7804
838.5008
867.4457
870.5550
926.4722
938.0973
945.0869
987.9308
996.1621
1009.3901
1035.4934
1054.1259
1081.9016
1116.7108
1132.1574
1178.6830
1194.8580
1208.7541
1216.9050
1231.5607
1268.1710
1286.1791
1327.5913
1357.9490
1391.0202
1411.4926
1430.1763
1449.1099
1466.0109
1484.3714
1566.4746
1584.5274
1589.3472
1613.3760
1621.9825
1651.9571
3125.5769
3135.2811
3148.1828
3165.1839
3167.3151
3175.5437
3187.8456
3475.1712
3663.8245
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.2882
1.9337
-0.0009
9.4873
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.5191
-87.9933
-107.5996
1.6981
-0.0154
-0.0124
Report data
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