GENERAL INFO

Title: 000254927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O2
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: -738.361050697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8226 -1.8090 0.0633 1.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7974 -77.6046 -90.4878 -3.4946 5.0189 -9.5212

JOB |

Energies

Energy Value Units
SCF Done: -738.361039358 Eh
Zero-point correction 0.184589 Eh
Thermal correction to Energy 0.197826 Eh
Thermal correction to Enthalpy 0.198770 Eh
Thermal correction to Gibbs Free Energy 0.143714 Eh
Sum of electronic and zero-point Energies -738.176450 Eh
Sum of electronic and thermal Energies -738.163213 Eh
Sum of electronic and thermal Enthalpies -738.162269 Eh
Sum of electronic and thermal Free Energies -738.217326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6826 -1.8192 0.4227 1.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4408 -72.8530 -94.4873 3.9468 3.4091 5.1000

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