GENERAL INFO

Title: 000074669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -567.583755172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0920 4.2457 -0.0002 7.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3953 -74.3222 -68.7060 -0.1220 -0.0075 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -567.583748084 Eh
Zero-point correction 0.125213 Eh
Thermal correction to Energy 0.135787 Eh
Thermal correction to Enthalpy 0.136731 Eh
Thermal correction to Gibbs Free Energy 0.088347 Eh
Sum of electronic and zero-point Energies -567.458535 Eh
Sum of electronic and thermal Energies -567.447961 Eh
Sum of electronic and thermal Enthalpies -567.447017 Eh
Sum of electronic and thermal Free Energies -567.495401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0182 -5.4732 0.0002 7.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5520 -74.4518 -68.7048 -0.5949 0.0071 0.0018

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