GENERAL INFO

Title: 000015257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -342.475408355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.2020 -0.0002 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8279 -45.3943 -48.4966 0.0001 0.0020 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -342.475408354 Eh
Zero-point correction 0.128654 Eh
Thermal correction to Energy 0.134922 Eh
Thermal correction to Enthalpy 0.135866 Eh
Thermal correction to Gibbs Free Energy 0.098185 Eh
Sum of electronic and zero-point Energies -342.346754 Eh
Sum of electronic and thermal Energies -342.340486 Eh
Sum of electronic and thermal Enthalpies -342.339542 Eh
Sum of electronic and thermal Free Energies -342.377223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2020 0.0002 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8279 -45.8905 -48.4966 0.0001 0.0020 -0.0002

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