GENERAL INFO

Title: 000000079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2
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: -340.053654093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1290 2.3946 -0.0001 3.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1703 -42.4659 -47.4117 5.2640 -0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -340.053655192 Eh
Zero-point correction 0.085173 Eh
Thermal correction to Energy 0.091318 Eh
Thermal correction to Enthalpy 0.092262 Eh
Thermal correction to Gibbs Free Energy 0.054770 Eh
Sum of electronic and zero-point Energies -339.968482 Eh
Sum of electronic and thermal Energies -339.962337 Eh
Sum of electronic and thermal Enthalpies -339.961393 Eh
Sum of electronic and thermal Free Energies -339.998885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1821 2.3236 0.0001 3.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2772 -42.7649 -47.4116 -5.4006 -0.0002 0.0006

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