GENERAL INFO

Title: 000233240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O2
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: -567.713562741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 2.0080 0.0000 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7764 -66.7829 -71.4486 -3.5821 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -567.713562393 Eh
Zero-point correction 0.129575 Eh
Thermal correction to Energy 0.138609 Eh
Thermal correction to Enthalpy 0.139553 Eh
Thermal correction to Gibbs Free Energy 0.094881 Eh
Sum of electronic and zero-point Energies -567.583987 Eh
Sum of electronic and thermal Energies -567.574954 Eh
Sum of electronic and thermal Enthalpies -567.574009 Eh
Sum of electronic and thermal Free Energies -567.618682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5138 2.0040 -0.0001 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5055 -66.7886 -71.4486 3.7244 0.0008 0.0000

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