GENERAL INFO

Title: 000001727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/699
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: -303.228503141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9250 -0.0001 0.0015 4.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0087 -33.3112 -45.5314 0.0002 0.0044 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -303.228503145 Eh
Zero-point correction 0.103390 Eh
Thermal correction to Energy 0.109213 Eh
Thermal correction to Enthalpy 0.110157 Eh
Thermal correction to Gibbs Free Energy 0.074188 Eh
Sum of electronic and zero-point Energies -303.125114 Eh
Sum of electronic and thermal Energies -303.119290 Eh
Sum of electronic and thermal Enthalpies -303.118346 Eh
Sum of electronic and thermal Free Energies -303.154315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9250 0.0000 0.0015 4.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8999 -33.3112 -45.5314 0.0001 0.0042 0.0002

Report data Creative Commons License
This HTML file Creative Commons License