GENERAL INFO

Title: 000223519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131744
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: -567.632203267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0782 3.3298 -0.0004 6.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1496 -68.8440 -68.6667 2.3828 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -567.632205269 Eh
Zero-point correction 0.127374 Eh
Thermal correction to Energy 0.136669 Eh
Thermal correction to Enthalpy 0.137613 Eh
Thermal correction to Gibbs Free Energy 0.092552 Eh
Sum of electronic and zero-point Energies -567.504831 Eh
Sum of electronic and thermal Energies -567.495536 Eh
Sum of electronic and thermal Enthalpies -567.494592 Eh
Sum of electronic and thermal Free Energies -567.539653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0485 -3.3835 0.0004 6.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3709 -68.9895 -68.6667 -2.3243 0.0000 0.0001

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