GENERAL INFO

Title: 000145766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79077
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: -567.622151908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5355 2.1139 0.0008 7.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8941 -61.9734 -71.7327 5.3822 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -567.622152647 Eh
Zero-point correction 0.129320 Eh
Thermal correction to Energy 0.138197 Eh
Thermal correction to Enthalpy 0.139141 Eh
Thermal correction to Gibbs Free Energy 0.094914 Eh
Sum of electronic and zero-point Energies -567.492833 Eh
Sum of electronic and thermal Energies -567.483956 Eh
Sum of electronic and thermal Enthalpies -567.483011 Eh
Sum of electronic and thermal Free Energies -567.527239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5224 2.1604 0.0008 7.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2443 -61.9659 -71.7327 5.1872 0.0000 -0.0004

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