GENERAL INFO

Title: 000240788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N8O4
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: -1355.13029278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0012 0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.1771 -164.9772 -139.6823 0.0057 -23.2390 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1355.13029831 Eh
Zero-point correction 0.299388 Eh
Thermal correction to Energy 0.324351 Eh
Thermal correction to Enthalpy 0.325296 Eh
Thermal correction to Gibbs Free Energy 0.240008 Eh
Sum of electronic and zero-point Energies -1354.830911 Eh
Sum of electronic and thermal Energies -1354.805947 Eh
Sum of electronic and thermal Enthalpies -1354.805003 Eh
Sum of electronic and thermal Free Energies -1354.890291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.9637 -139.8955 -164.9770 -24.0872 0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License