GENERAL INFO

Title: 000081584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52873
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: -567.662247173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9775 -0.2646 -0.0861 1.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2663 -72.0579 -71.2256 3.6595 -0.2385 -0.1931

JOB |

Energies

Energy Value Units
SCF Done: -567.662259489 Eh
Zero-point correction 0.128340 Eh
Thermal correction to Energy 0.137190 Eh
Thermal correction to Enthalpy 0.138134 Eh
Thermal correction to Gibbs Free Energy 0.094457 Eh
Sum of electronic and zero-point Energies -567.533919 Eh
Sum of electronic and thermal Energies -567.525069 Eh
Sum of electronic and thermal Enthalpies -567.524125 Eh
Sum of electronic and thermal Free Energies -567.567803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9795 -0.2644 0.0015 1.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8489 -72.0746 -71.2242 -3.7060 -0.0014 0.0108

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