GENERAL INFO

Title: 000243227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O6
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: -1099.99753309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6258 -3.8306 -3.3179 10.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5442 -143.2062 -114.6773 8.3615 8.4368 -9.4853

JOB |

Energies

Energy Value Units
SCF Done: -1099.99751917 Eh
Zero-point correction 0.241916 Eh
Thermal correction to Energy 0.262269 Eh
Thermal correction to Enthalpy 0.263213 Eh
Thermal correction to Gibbs Free Energy 0.189956 Eh
Sum of electronic and zero-point Energies -1099.755603 Eh
Sum of electronic and thermal Energies -1099.735250 Eh
Sum of electronic and thermal Enthalpies -1099.734306 Eh
Sum of electronic and thermal Free Energies -1099.807563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1210 -4.1007 0.2824 10.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7342 -144.9137 -115.2138 -11.9332 3.8256 -9.2934

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