GENERAL INFO

Title: 000284282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4
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: -795.277972252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 -6.4626 3.3599 7.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7780 -102.8736 -93.9927 -3.8163 7.7218 -4.2970

JOB |

Energies

Energy Value Units
SCF Done: -795.277969300 Eh
Zero-point correction 0.168530 Eh
Thermal correction to Energy 0.182621 Eh
Thermal correction to Enthalpy 0.183565 Eh
Thermal correction to Gibbs Free Energy 0.125803 Eh
Sum of electronic and zero-point Energies -795.109440 Eh
Sum of electronic and thermal Energies -795.095348 Eh
Sum of electronic and thermal Enthalpies -795.094404 Eh
Sum of electronic and thermal Free Energies -795.152166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5661 -6.3382 -3.5578 7.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7648 -104.2775 -94.6172 -0.0857 7.1664 2.6195

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