GENERAL INFO

Title: 000104517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 O 5
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: -1039.86173561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6228 5.6854 3.0574 7.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5227 -119.5103 -132.5075 16.2715 6.8910 8.0918

JOB |

Energies

Energy Value Units
SCF Done: -1039.86172327 Eh
Zero-point correction 0.207315 Eh
Thermal correction to Energy 0.224870 Eh
Thermal correction to Enthalpy 0.225814 Eh
Thermal correction to Gibbs Free Energy 0.158240 Eh
Sum of electronic and zero-point Energies -1039.654408 Eh
Sum of electronic and thermal Energies -1039.636854 Eh
Sum of electronic and thermal Enthalpies -1039.635910 Eh
Sum of electronic and thermal Free Energies -1039.703483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6194 6.4574 -0.0922 7.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5629 -115.5448 -136.3357 18.3305 -0.6250 -0.8817

Report data Creative Commons License
This HTML file Creative Commons License