GENERAL INFO

Title: 000136067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -417.382790004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7749 -48.1871 -60.6174 -9.9341 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -417.382800576 Eh
Zero-point correction 0.121072 Eh
Thermal correction to Energy 0.127849 Eh
Thermal correction to Enthalpy 0.128793 Eh
Thermal correction to Gibbs Free Energy 0.089746 Eh
Sum of electronic and zero-point Energies -417.261728 Eh
Sum of electronic and thermal Energies -417.254951 Eh
Sum of electronic and thermal Enthalpies -417.254007 Eh
Sum of electronic and thermal Free Energies -417.293054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1902 -48.7716 -60.6175 -10.4784 0.0001 -0.0002

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