GENERAL INFO

Title: 000261890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168836
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: -567.669485828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9937 4.1190 0.6774 5.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2256 -75.7549 -71.7683 3.9626 0.7190 -0.7045

JOB |

Energies

Energy Value Units
SCF Done: -567.669491952 Eh
Zero-point correction 0.126709 Eh
Thermal correction to Energy 0.137235 Eh
Thermal correction to Enthalpy 0.138180 Eh
Thermal correction to Gibbs Free Energy 0.089694 Eh
Sum of electronic and zero-point Energies -567.542783 Eh
Sum of electronic and thermal Energies -567.532257 Eh
Sum of electronic and thermal Enthalpies -567.531312 Eh
Sum of electronic and thermal Free Energies -567.579798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0682 -4.1017 0.0041 5.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6175 -76.3340 -71.6487 3.6407 0.0076 0.0005

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