GENERAL INFO

Title: 000015765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11202
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: -342.492663628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5222 -0.7757 0.0308 1.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6357 -44.2652 -51.6538 2.2187 0.4626 0.1197

JOB |

Energies

Energy Value Units
SCF Done: -342.492662276 Eh
Zero-point correction 0.130198 Eh
Thermal correction to Energy 0.137011 Eh
Thermal correction to Enthalpy 0.137955 Eh
Thermal correction to Gibbs Free Energy 0.099547 Eh
Sum of electronic and zero-point Energies -342.362465 Eh
Sum of electronic and thermal Energies -342.355651 Eh
Sum of electronic and thermal Enthalpies -342.354707 Eh
Sum of electronic and thermal Free Energies -342.393115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5354 0.7497 -0.0060 1.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6898 -44.1342 -51.6668 -2.3282 -0.0171 0.0103

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