GENERAL INFO

Title: 000266560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5N3O3
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: -849.069028790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1241 -3.0252 -0.1821 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3077 -86.4433 -103.2092 4.9047 0.9845 0.8613

JOB |

Energies

Energy Value Units
SCF Done: -849.069017622 Eh
Zero-point correction 0.149083 Eh
Thermal correction to Energy 0.162422 Eh
Thermal correction to Enthalpy 0.163367 Eh
Thermal correction to Gibbs Free Energy 0.108759 Eh
Sum of electronic and zero-point Energies -848.919934 Eh
Sum of electronic and thermal Energies -848.906595 Eh
Sum of electronic and thermal Enthalpies -848.905651 Eh
Sum of electronic and thermal Free Energies -848.960259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0027 -3.2628 -0.1001 6.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4517 -86.4100 -103.2396 2.6788 0.9863 0.5204

Report data Creative Commons License
This HTML file Creative Commons License