GENERAL INFO

Title: 000019509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15474
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: -342.464020965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7061 1.6460 0.3411 3.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3618 -43.9966 -47.2624 1.6295 0.3773 -2.0009

JOB |

Energies

Energy Value Units
SCF Done: -342.464031185 Eh
Zero-point correction 0.131304 Eh
Thermal correction to Energy 0.138587 Eh
Thermal correction to Enthalpy 0.139532 Eh
Thermal correction to Gibbs Free Energy 0.099202 Eh
Sum of electronic and zero-point Energies -342.332727 Eh
Sum of electronic and thermal Energies -342.325444 Eh
Sum of electronic and thermal Enthalpies -342.324500 Eh
Sum of electronic and thermal Free Energies -342.364829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7938 1.3026 0.8041 3.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5454 -43.2020 -48.1883 1.0899 0.8080 -0.3744

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