GENERAL INFO

Title: 000234270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3N3O4
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: -694.540065386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4821 -5.6865 0.0261 6.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3060 -69.3358 -72.9017 -2.9995 -0.0012 1.4452

JOB |

Energies

Energy Value Units
SCF Done: -694.540070677 Eh
Zero-point correction 0.093707 Eh
Thermal correction to Energy 0.103776 Eh
Thermal correction to Enthalpy 0.104720 Eh
Thermal correction to Gibbs Free Energy 0.057593 Eh
Sum of electronic and zero-point Energies -694.446364 Eh
Sum of electronic and thermal Energies -694.436295 Eh
Sum of electronic and thermal Enthalpies -694.435350 Eh
Sum of electronic and thermal Free Energies -694.482478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4751 6.0268 0.0021 6.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6865 -68.3824 -72.8984 0.0562 -0.3546 1.4674

Report data Creative Commons License
This HTML file Creative Commons License