GENERAL INFO

Title: 000282847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O4
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: -794.026529969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2662 4.3998 -0.0023 4.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0177 -106.3860 -90.7773 -10.3329 0.0044 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -794.026518818 Eh
Zero-point correction 0.147370 Eh
Thermal correction to Energy 0.159078 Eh
Thermal correction to Enthalpy 0.160022 Eh
Thermal correction to Gibbs Free Energy 0.108675 Eh
Sum of electronic and zero-point Energies -793.879149 Eh
Sum of electronic and thermal Energies -793.867441 Eh
Sum of electronic and thermal Enthalpies -793.866497 Eh
Sum of electronic and thermal Free Energies -793.917844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4619 4.3836 -0.0023 4.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0310 -104.7718 -90.7773 -11.8422 0.0049 0.0087

Report data Creative Commons License
This HTML file Creative Commons License