GENERAL INFO

Title: 000179897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4
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: -450.666889576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4725 -6.3173 -0.0199 7.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3979 -57.3620 -61.9466 -3.7726 -0.0582 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -450.666891808 Eh
Zero-point correction 0.120191 Eh
Thermal correction to Energy 0.127989 Eh
Thermal correction to Enthalpy 0.128933 Eh
Thermal correction to Gibbs Free Energy 0.088021 Eh
Sum of electronic and zero-point Energies -450.546700 Eh
Sum of electronic and thermal Energies -450.538903 Eh
Sum of electronic and thermal Enthalpies -450.537959 Eh
Sum of electronic and thermal Free Energies -450.578871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5543 6.2716 0.0160 7.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9265 -58.1591 -61.9466 2.7372 0.0540 0.0061

Report data Creative Commons License
This HTML file Creative Commons License