GENERAL INFO

Title: 000008128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5528
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: -342.434301473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0013 0.0132 0.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6918 -45.5000 -45.6050 -9.6846 0.1906 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -342.434308699 Eh
Zero-point correction 0.127509 Eh
Thermal correction to Energy 0.136549 Eh
Thermal correction to Enthalpy 0.137494 Eh
Thermal correction to Gibbs Free Energy 0.092557 Eh
Sum of electronic and zero-point Energies -342.306800 Eh
Sum of electronic and thermal Energies -342.297759 Eh
Sum of electronic and thermal Enthalpies -342.296815 Eh
Sum of electronic and thermal Free Energies -342.341751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0014 0.0132 0.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4776 -45.7148 -45.6043 -10.2031 0.0169 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License