GENERAL INFO

Title: 000251920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O8
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: -1095.64936797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4877 -4.9234 -0.0844 6.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2914 -104.2028 -110.0067 -4.6923 5.9188 0.4564

JOB |

Energies

Energy Value Units
SCF Done: -1095.64935977 Eh
Zero-point correction 0.181863 Eh
Thermal correction to Energy 0.200817 Eh
Thermal correction to Enthalpy 0.201761 Eh
Thermal correction to Gibbs Free Energy 0.133765 Eh
Sum of electronic and zero-point Energies -1095.467496 Eh
Sum of electronic and thermal Energies -1095.448543 Eh
Sum of electronic and thermal Enthalpies -1095.447599 Eh
Sum of electronic and thermal Free Energies -1095.515595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4675 4.9366 -0.2404 6.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4239 -104.5399 -110.1406 -4.3430 -6.3584 -0.5776

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