GENERAL INFO

Title: 000276259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O6
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: -1097.63233430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6972 -1.7460 -0.1893 4.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0254 -128.5175 -124.6680 32.6121 0.2861 -0.6829

JOB |

Energies

Energy Value Units
SCF Done: -1097.63234632 Eh
Zero-point correction 0.199824 Eh
Thermal correction to Energy 0.217854 Eh
Thermal correction to Enthalpy 0.218798 Eh
Thermal correction to Gibbs Free Energy 0.152438 Eh
Sum of electronic and zero-point Energies -1097.432522 Eh
Sum of electronic and thermal Energies -1097.414492 Eh
Sum of electronic and thermal Enthalpies -1097.413548 Eh
Sum of electronic and thermal Free Energies -1097.479908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6423 1.8591 -0.1686 4.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7189 -126.5419 -124.3022 -31.4200 2.0964 -1.9027

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