GENERAL INFO

Title: 000260064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4N2O2
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: -528.417432626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9603 -3.1585 -0.0020 3.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8838 -50.7472 -62.4887 -14.8572 0.0018 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -528.417455875 Eh
Zero-point correction 0.100539 Eh
Thermal correction to Energy 0.108558 Eh
Thermal correction to Enthalpy 0.109502 Eh
Thermal correction to Gibbs Free Energy 0.067343 Eh
Sum of electronic and zero-point Energies -528.316916 Eh
Sum of electronic and thermal Energies -528.308898 Eh
Sum of electronic and thermal Enthalpies -528.307954 Eh
Sum of electronic and thermal Free Energies -528.350113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2758 1.7569 0.0020 3.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8322 -74.9503 -62.4896 -16.4545 -0.0024 0.0023

Report data Creative Commons License
This HTML file Creative Commons License