GENERAL INFO

Title: 000023396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 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: -567.628107165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6473 -0.9026 0.0025 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8106 -57.7016 -71.6936 -5.7693 0.0089 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -567.628102495 Eh
Zero-point correction 0.129524 Eh
Thermal correction to Energy 0.138269 Eh
Thermal correction to Enthalpy 0.139214 Eh
Thermal correction to Gibbs Free Energy 0.095414 Eh
Sum of electronic and zero-point Energies -567.498578 Eh
Sum of electronic and thermal Energies -567.489833 Eh
Sum of electronic and thermal Enthalpies -567.488889 Eh
Sum of electronic and thermal Free Energies -567.532689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6620 0.8231 -0.0025 4.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4511 -57.4438 -71.6937 5.2391 -0.0087 0.0054

Report data Creative Commons License
This HTML file Creative Commons License