GENERAL INFO

Title: 000212470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4N2O2
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: -566.448612293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8032 0.9682 0.0000 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0165 -86.4690 -66.7227 -0.2030 0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -566.448607817 Eh
Zero-point correction 0.104946 Eh
Thermal correction to Energy 0.113745 Eh
Thermal correction to Enthalpy 0.114689 Eh
Thermal correction to Gibbs Free Energy 0.070484 Eh
Sum of electronic and zero-point Energies -566.343662 Eh
Sum of electronic and thermal Energies -566.334863 Eh
Sum of electronic and thermal Enthalpies -566.333919 Eh
Sum of electronic and thermal Free Energies -566.378124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7671 1.0326 0.0000 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1285 -86.4220 -66.7227 1.1016 0.0002 0.0007

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