GENERAL INFO

Title: 000289783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.042074165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7962 1.9635 2.1181 5.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9227 -83.8253 -85.2976 -3.1765 -3.9345 1.4418

JOB |

Energies

Energy Value Units
SCF Done: -720.042068585 Eh
Zero-point correction 0.164439 Eh
Thermal correction to Energy 0.175926 Eh
Thermal correction to Enthalpy 0.176870 Eh
Thermal correction to Gibbs Free Energy 0.125880 Eh
Sum of electronic and zero-point Energies -719.877629 Eh
Sum of electronic and thermal Energies -719.866143 Eh
Sum of electronic and thermal Enthalpies -719.865199 Eh
Sum of electronic and thermal Free Energies -719.916189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8403 2.7115 0.7519 5.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9752 -82.4510 -86.6088 -4.2997 -2.7166 -0.9781

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