GENERAL INFO

Title: 000130202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 3
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: -796.207444629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9494 -0.9098 -0.0584 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4802 -95.2762 -101.5292 -1.8035 0.0706 0.2882

JOB |

Energies

Energy Value Units
SCF Done: -796.207441974 Eh
Zero-point correction 0.177460 Eh
Thermal correction to Energy 0.190914 Eh
Thermal correction to Enthalpy 0.191858 Eh
Thermal correction to Gibbs Free Energy 0.134950 Eh
Sum of electronic and zero-point Energies -796.029982 Eh
Sum of electronic and thermal Energies -796.016528 Eh
Sum of electronic and thermal Enthalpies -796.015584 Eh
Sum of electronic and thermal Free Energies -796.072492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9383 -0.9351 0.0031 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4668 -95.4117 -101.5427 -1.4490 0.0028 0.0005

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