GENERAL INFO

Title: 000115143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -565.364421954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0209 4.7313 -0.0366 4.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9167 -59.5884 -61.5117 -2.8458 0.5357 0.0948

JOB |

Energies

Energy Value Units
SCF Done: -565.364414591 Eh
Zero-point correction 0.095830 Eh
Thermal correction to Energy 0.104834 Eh
Thermal correction to Enthalpy 0.105778 Eh
Thermal correction to Gibbs Free Energy 0.060800 Eh
Sum of electronic and zero-point Energies -565.268585 Eh
Sum of electronic and thermal Energies -565.259581 Eh
Sum of electronic and thermal Enthalpies -565.258636 Eh
Sum of electronic and thermal Free Energies -565.303615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 4.7676 0.0014 4.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0615 -58.8638 -61.4961 -2.2271 0.0152 0.0317

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