GENERAL INFO

Title: 000076109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47498
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: -342.448669730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1324 -0.7692 0.0001 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0525 -39.0799 -51.6488 0.1060 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -342.448679534 Eh
Zero-point correction 0.129141 Eh
Thermal correction to Energy 0.136736 Eh
Thermal correction to Enthalpy 0.137680 Eh
Thermal correction to Gibbs Free Energy 0.097236 Eh
Sum of electronic and zero-point Energies -342.319539 Eh
Sum of electronic and thermal Energies -342.311944 Eh
Sum of electronic and thermal Enthalpies -342.310999 Eh
Sum of electronic and thermal Free Energies -342.351443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0779 0.9645 -0.0001 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3071 -39.2554 -51.6488 -1.0889 -0.0001 0.0002

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