GENERAL INFO

Title: 000220188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O3
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: -642.838013726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9480 1.5683 -0.2842 6.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2200 -71.4431 -76.4641 8.3086 0.2516 -0.3742

JOB |

Energies

Energy Value Units
SCF Done: -642.838010012 Eh
Zero-point correction 0.133346 Eh
Thermal correction to Energy 0.143315 Eh
Thermal correction to Enthalpy 0.144260 Eh
Thermal correction to Gibbs Free Energy 0.098032 Eh
Sum of electronic and zero-point Energies -642.704664 Eh
Sum of electronic and thermal Energies -642.694695 Eh
Sum of electronic and thermal Enthalpies -642.693750 Eh
Sum of electronic and thermal Free Energies -642.739978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9609 -1.5450 0.0053 6.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9281 -71.6635 -76.4462 -8.2096 -0.0404 0.0124

Report data Creative Commons License
This HTML file Creative Commons License