GENERAL INFO

Title: 000135528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 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: -979.412314813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8900 -110.5621 -111.8166 -16.2048 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -979.412319161 Eh
Zero-point correction 0.168625 Eh
Thermal correction to Energy 0.183457 Eh
Thermal correction to Enthalpy 0.184402 Eh
Thermal correction to Gibbs Free Energy 0.125267 Eh
Sum of electronic and zero-point Energies -979.243694 Eh
Sum of electronic and thermal Energies -979.228862 Eh
Sum of electronic and thermal Enthalpies -979.227918 Eh
Sum of electronic and thermal Free Energies -979.287052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0220 -110.4297 -111.8167 15.9685 0.0006 0.0000

Report data Creative Commons License
This HTML file Creative Commons License