GENERAL INFO

Title: 000101920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 1
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: -415.198352153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1246 1.6467 0.0039 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8166 -53.6521 -52.8492 5.3310 0.0202 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -415.198355356 Eh
Zero-point correction 0.088660 Eh
Thermal correction to Energy 0.095886 Eh
Thermal correction to Enthalpy 0.096830 Eh
Thermal correction to Gibbs Free Energy 0.056866 Eh
Sum of electronic and zero-point Energies -415.109696 Eh
Sum of electronic and thermal Energies -415.102470 Eh
Sum of electronic and thermal Enthalpies -415.101525 Eh
Sum of electronic and thermal Free Energies -415.141489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9173 2.0927 -0.0027 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8795 -55.0547 -52.8492 -5.2922 0.0207 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License