GENERAL INFO

Title: 000007737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4144
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: -491.451273960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2253 0.9619 -1.2993 7.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2542 -49.1497 -59.5253 1.4695 -4.3742 1.8315

JOB |

Energies

Energy Value Units
SCF Done: -491.451275065 Eh
Zero-point correction 0.114446 Eh
Thermal correction to Energy 0.123388 Eh
Thermal correction to Enthalpy 0.124332 Eh
Thermal correction to Gibbs Free Energy 0.080469 Eh
Sum of electronic and zero-point Energies -491.336829 Eh
Sum of electronic and thermal Energies -491.327888 Eh
Sum of electronic and thermal Enthalpies -491.326943 Eh
Sum of electronic and thermal Free Energies -491.370807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2243 1.3304 0.9279 7.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3156 -49.4545 -59.6099 -0.5811 -4.5089 -2.4372

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