GENERAL INFO

Title: 000136882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -303.179672399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8924 2.3254 -0.0366 5.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9786 -38.1768 -42.5161 5.0489 0.1796 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -303.179666854 Eh
Zero-point correction 0.100790 Eh
Thermal correction to Energy 0.107046 Eh
Thermal correction to Enthalpy 0.107990 Eh
Thermal correction to Gibbs Free Energy 0.069898 Eh
Sum of electronic and zero-point Energies -303.078877 Eh
Sum of electronic and thermal Energies -303.072621 Eh
Sum of electronic and thermal Enthalpies -303.071677 Eh
Sum of electronic and thermal Free Energies -303.109769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8084 2.4941 0.0527 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5650 -38.6302 -42.5149 -5.6088 0.1642 0.0097

Report data Creative Commons License
This HTML file Creative Commons License