GENERAL INFO

Title: 000141663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -493.419110423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6903 -0.0002 2.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5451 -58.3170 -71.8006 0.0000 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -493.419110422 Eh
Zero-point correction 0.131780 Eh
Thermal correction to Energy 0.139858 Eh
Thermal correction to Enthalpy 0.140802 Eh
Thermal correction to Gibbs Free Energy 0.098497 Eh
Sum of electronic and zero-point Energies -493.287330 Eh
Sum of electronic and thermal Energies -493.279252 Eh
Sum of electronic and thermal Enthalpies -493.278308 Eh
Sum of electronic and thermal Free Energies -493.320613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6903 0.0002 2.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5451 -58.3332 -71.8006 0.0000 -0.0005 0.0006

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