GENERAL INFO

Title: 000250602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3
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: -644.013042045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3655 1.4523 1.0017 1.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8239 -76.5940 -79.8134 11.9490 3.8836 -1.4257

JOB |

Energies

Energy Value Units
SCF Done: -644.013032486 Eh
Zero-point correction 0.153855 Eh
Thermal correction to Energy 0.165862 Eh
Thermal correction to Enthalpy 0.166806 Eh
Thermal correction to Gibbs Free Energy 0.113626 Eh
Sum of electronic and zero-point Energies -643.859178 Eh
Sum of electronic and thermal Energies -643.847171 Eh
Sum of electronic and thermal Enthalpies -643.846227 Eh
Sum of electronic and thermal Free Energies -643.899406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3316 1.5019 -0.9383 1.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0674 -77.5394 -79.5385 -10.6998 3.8918 1.4576

Report data Creative Commons License
This HTML file Creative Commons License