GENERAL INFO

Title: 000077612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 4
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: -641.935194829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6546 1.3087 -0.0253 3.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1738 -79.0715 -67.9378 8.4265 -0.0033 0.2565

JOB |

Energies

Energy Value Units
SCF Done: -641.935189379 Eh
Zero-point correction 0.125574 Eh
Thermal correction to Energy 0.136321 Eh
Thermal correction to Enthalpy 0.137265 Eh
Thermal correction to Gibbs Free Energy 0.088882 Eh
Sum of electronic and zero-point Energies -641.809615 Eh
Sum of electronic and thermal Energies -641.798868 Eh
Sum of electronic and thermal Enthalpies -641.797924 Eh
Sum of electronic and thermal Free Energies -641.846307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6925 -1.1973 -0.0017 3.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9744 -79.5609 -67.9319 8.0889 0.0083 -0.0019

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