GENERAL INFO

Title: 000042583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 5 O 2
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: -732.244186196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4748 -5.5530 -0.2761 7.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5221 -87.2270 -84.9042 -16.6662 -0.8125 0.4053

JOB |

Energies

Energy Value Units
SCF Done: -732.244181695 Eh
Zero-point correction 0.156586 Eh
Thermal correction to Energy 0.167759 Eh
Thermal correction to Enthalpy 0.168703 Eh
Thermal correction to Gibbs Free Energy 0.118743 Eh
Sum of electronic and zero-point Energies -732.087596 Eh
Sum of electronic and thermal Energies -732.076423 Eh
Sum of electronic and thermal Enthalpies -732.075479 Eh
Sum of electronic and thermal Free Energies -732.125439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5623 5.4800 0.3015 7.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4053 -88.5773 -84.8974 16.8711 0.6266 0.5006

Report data Creative Commons License
This HTML file Creative Commons License