GENERAL INFO

Title: 000080147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 1 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: -435.028084538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4819 -2.3313 0.0006 5.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9564 -55.1932 -51.1995 2.7238 0.0003 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -435.028085088 Eh
Zero-point correction 0.075512 Eh
Thermal correction to Energy 0.082975 Eh
Thermal correction to Enthalpy 0.083919 Eh
Thermal correction to Gibbs Free Energy 0.042826 Eh
Sum of electronic and zero-point Energies -434.952573 Eh
Sum of electronic and thermal Energies -434.945110 Eh
Sum of electronic and thermal Enthalpies -434.944166 Eh
Sum of electronic and thermal Free Energies -434.985259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4923 -2.3066 0.0006 5.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6470 -55.0795 -51.1995 2.7145 0.0007 0.0021

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