GENERAL INFO

Title: 000220335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133508
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: -680.876822239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9786 -3.5324 0.5726 5.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7651 -77.0946 -81.0400 -8.2902 1.5335 -0.4156

JOB |

Energies

Energy Value Units
SCF Done: -680.876832975 Eh
Zero-point correction 0.138163 Eh
Thermal correction to Energy 0.149131 Eh
Thermal correction to Enthalpy 0.150075 Eh
Thermal correction to Gibbs Free Energy 0.099611 Eh
Sum of electronic and zero-point Energies -680.738670 Eh
Sum of electronic and thermal Energies -680.727702 Eh
Sum of electronic and thermal Enthalpies -680.726758 Eh
Sum of electronic and thermal Free Energies -680.777222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9095 -3.6539 0.0025 5.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8083 -77.2828 -81.0703 -8.2558 -0.0254 0.0465

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