GENERAL INFO

Title: 000219401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128912
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: -567.700127708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 0.0000 -0.0001 0.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8478 -87.8108 -71.1775 -0.0024 -0.0007 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -567.700127709 Eh
Zero-point correction 0.129766 Eh
Thermal correction to Energy 0.139048 Eh
Thermal correction to Enthalpy 0.139992 Eh
Thermal correction to Gibbs Free Energy 0.095264 Eh
Sum of electronic and zero-point Energies -567.570361 Eh
Sum of electronic and thermal Energies -567.561080 Eh
Sum of electronic and thermal Enthalpies -567.560136 Eh
Sum of electronic and thermal Free Energies -567.604864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2674 0.0000 -0.0001 0.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8807 -87.8108 -71.1775 0.0000 0.0007 -0.0003

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