GENERAL INFO

Title: 000136693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3
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: -626.064771435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9062 -4.2151 0.5826 4.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4749 -87.4509 -90.5373 -4.3149 -0.4118 3.7959

JOB |

Energies

Energy Value Units
SCF Done: -626.064768000 Eh
Zero-point correction 0.182230 Eh
Thermal correction to Energy 0.193005 Eh
Thermal correction to Enthalpy 0.193950 Eh
Thermal correction to Gibbs Free Energy 0.144915 Eh
Sum of electronic and zero-point Energies -625.882538 Eh
Sum of electronic and thermal Energies -625.871763 Eh
Sum of electronic and thermal Enthalpies -625.870818 Eh
Sum of electronic and thermal Free Energies -625.919853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8724 4.2048 0.6969 4.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4472 -87.6159 -90.7378 -4.2774 0.4022 -3.7677

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