GENERAL INFO

Title: 000259543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N6O6
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: -1318.72950823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5577 0.3077 -1.8157 4.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0696 -172.5463 -148.5257 3.3921 6.5370 -3.2209

JOB |

Energies

Energy Value Units
SCF Done: -1318.72953994 Eh
Zero-point correction 0.263348 Eh
Thermal correction to Energy 0.286612 Eh
Thermal correction to Enthalpy 0.287557 Eh
Thermal correction to Gibbs Free Energy 0.207613 Eh
Sum of electronic and zero-point Energies -1318.466192 Eh
Sum of electronic and thermal Energies -1318.442928 Eh
Sum of electronic and thermal Enthalpies -1318.441983 Eh
Sum of electronic and thermal Free Energies -1318.521927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5220 0.1115 1.9063 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7656 -172.9886 -148.5102 -3.7110 6.0470 1.1456

Report data Creative Commons License
This HTML file Creative Commons License