GENERAL INFO

Title: 000262084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O
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: -470.510883688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5009 -0.2835 0.0012 7.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9076 -61.9979 -56.8751 -8.6577 -0.0085 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -470.510883495 Eh
Zero-point correction 0.104866 Eh
Thermal correction to Energy 0.112940 Eh
Thermal correction to Enthalpy 0.113884 Eh
Thermal correction to Gibbs Free Energy 0.071638 Eh
Sum of electronic and zero-point Energies -470.406018 Eh
Sum of electronic and thermal Energies -470.397943 Eh
Sum of electronic and thermal Enthalpies -470.396999 Eh
Sum of electronic and thermal Free Energies -470.439245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5007 -0.2893 0.0012 7.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8403 -61.9847 -56.8751 -8.3514 -0.0085 -0.0016

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