GENERAL INFO

Title: 000010707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 4
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: -640.480270520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9860 -0.0003 0.0001 6.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5406 -65.2651 -76.6128 -0.0002 0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -640.480270517 Eh
Zero-point correction 0.099937 Eh
Thermal correction to Energy 0.108410 Eh
Thermal correction to Enthalpy 0.109354 Eh
Thermal correction to Gibbs Free Energy 0.065673 Eh
Sum of electronic and zero-point Energies -640.380334 Eh
Sum of electronic and thermal Energies -640.371860 Eh
Sum of electronic and thermal Enthalpies -640.370916 Eh
Sum of electronic and thermal Free Energies -640.414598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9860 -0.0001 0.0001 6.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6856 -65.2651 -76.6128 -0.0002 0.0003 0.0007

Report data Creative Commons License
This HTML file Creative Commons License