GENERAL INFO

Title: 000009210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8198
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: -417.387675266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3780 -1.3194 0.0001 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7419 -54.1470 -60.6864 1.3987 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -417.387674935 Eh
Zero-point correction 0.121026 Eh
Thermal correction to Energy 0.127790 Eh
Thermal correction to Enthalpy 0.128734 Eh
Thermal correction to Gibbs Free Energy 0.089723 Eh
Sum of electronic and zero-point Energies -417.266649 Eh
Sum of electronic and thermal Energies -417.259885 Eh
Sum of electronic and thermal Enthalpies -417.258941 Eh
Sum of electronic and thermal Free Energies -417.297952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3850 1.3013 0.0001 3.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8149 -54.1788 -60.6864 1.3685 -0.0003 -0.0003

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