GENERAL INFO

Title: 000291530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181792
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: -680.906888100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6359 0.8539 -0.1284 5.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7630 -86.9721 -80.9112 -2.0711 -0.1557 0.1495

JOB |

Energies

Energy Value Units
SCF Done: -680.906885507 Eh
Zero-point correction 0.138364 Eh
Thermal correction to Energy 0.149117 Eh
Thermal correction to Enthalpy 0.150061 Eh
Thermal correction to Gibbs Free Energy 0.100945 Eh
Sum of electronic and zero-point Energies -680.768522 Eh
Sum of electronic and thermal Energies -680.757768 Eh
Sum of electronic and thermal Enthalpies -680.756824 Eh
Sum of electronic and thermal Free Energies -680.805941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6305 0.8975 0.0021 5.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0153 -87.0788 -80.9081 -2.0646 0.0024 0.0093

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