GENERAL INFO

Title: 000288542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184065
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: -680.836526533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2645 0.6099 0.0002 0.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4997 -65.4422 -81.1167 -14.2168 0.0063 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -680.836535420 Eh
Zero-point correction 0.139265 Eh
Thermal correction to Energy 0.149625 Eh
Thermal correction to Enthalpy 0.150569 Eh
Thermal correction to Gibbs Free Energy 0.102881 Eh
Sum of electronic and zero-point Energies -680.697270 Eh
Sum of electronic and thermal Energies -680.686910 Eh
Sum of electronic and thermal Enthalpies -680.685966 Eh
Sum of electronic and thermal Free Energies -680.733654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2777 -0.6040 0.0004 0.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1269 -64.8804 -81.1165 -13.3522 -0.0009 -0.0083

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