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:

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

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