GENERAL INFO

Title: 000012778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 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: -491.428210849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5246 1.3978 1.7784 9.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7538 -49.4817 -58.7668 -5.1973 7.5930 -0.9835

JOB |

Energies

Energy Value Units
SCF Done: -491.428210676 Eh
Zero-point correction 0.113489 Eh
Thermal correction to Energy 0.122504 Eh
Thermal correction to Enthalpy 0.123448 Eh
Thermal correction to Gibbs Free Energy 0.079358 Eh
Sum of electronic and zero-point Energies -491.314722 Eh
Sum of electronic and thermal Energies -491.305707 Eh
Sum of electronic and thermal Enthalpies -491.304763 Eh
Sum of electronic and thermal Free Energies -491.348853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5474 1.3979 1.6513 9.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2073 -49.4559 -59.0688 -5.2630 7.5164 -0.8368

Report data Creative Commons License
This HTML file Creative Commons License