GENERAL INFO

Title: 000234271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3
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: -680.829218085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7941 5.1831 0.0076 5.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4328 -71.7838 -81.2016 -18.2988 0.0217 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -680.829218574 Eh
Zero-point correction 0.139163 Eh
Thermal correction to Energy 0.149748 Eh
Thermal correction to Enthalpy 0.150692 Eh
Thermal correction to Gibbs Free Energy 0.102313 Eh
Sum of electronic and zero-point Energies -680.690055 Eh
Sum of electronic and thermal Energies -680.679471 Eh
Sum of electronic and thermal Enthalpies -680.678527 Eh
Sum of electronic and thermal Free Energies -680.726905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7666 5.1978 0.0076 5.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3574 -71.7555 -81.2015 -18.3439 0.0209 -0.0009

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