GENERAL INFO

Title: 000239349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2N4O3
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: -597.605911636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 -0.0004 -0.0002 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3326 -69.9929 -59.9226 -0.0246 -0.0001 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -597.605910243 Eh
Zero-point correction 0.074843 Eh
Thermal correction to Energy 0.083812 Eh
Thermal correction to Enthalpy 0.084757 Eh
Thermal correction to Gibbs Free Energy 0.040168 Eh
Sum of electronic and zero-point Energies -597.531067 Eh
Sum of electronic and thermal Energies -597.522098 Eh
Sum of electronic and thermal Enthalpies -597.521154 Eh
Sum of electronic and thermal Free Energies -597.565742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 0.0002 0.0002 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3338 -69.9925 -59.9226 -0.0004 0.0000 0.0005

Report data Creative Commons License
This HTML file Creative Commons License