GENERAL INFO

Title: 000206994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9N3O6
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: -1229.01925094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6341 8.7359 -2.9698 10.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8590 -144.1419 -151.3362 -8.7851 11.5103 -1.5137

JOB |

Energies

Energy Value Units
SCF Done: -1229.01926369 Eh
Zero-point correction 0.226664 Eh
Thermal correction to Energy 0.245982 Eh
Thermal correction to Enthalpy 0.246926 Eh
Thermal correction to Gibbs Free Energy 0.177240 Eh
Sum of electronic and zero-point Energies -1228.792599 Eh
Sum of electronic and thermal Energies -1228.773282 Eh
Sum of electronic and thermal Enthalpies -1228.772338 Eh
Sum of electronic and thermal Free Energies -1228.842024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3212 -9.0595 -2.4229 10.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8746 -142.7629 -149.7496 -5.7830 -13.6771 1.8010

Report data Creative Commons License
This HTML file Creative Commons License