GENERAL INFO

Title: 000011830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 2
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: -605.651164715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9645 4.5952 -0.0011 7.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5838 -69.1098 -75.9104 8.2608 -0.0022 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -605.651171220 Eh
Zero-point correction 0.133719 Eh
Thermal correction to Energy 0.142457 Eh
Thermal correction to Enthalpy 0.143401 Eh
Thermal correction to Gibbs Free Energy 0.099427 Eh
Sum of electronic and zero-point Energies -605.517452 Eh
Sum of electronic and thermal Energies -605.508715 Eh
Sum of electronic and thermal Enthalpies -605.507770 Eh
Sum of electronic and thermal Free Energies -605.551744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0383 4.4978 0.0011 7.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0301 -68.6862 -75.9104 -7.7733 -0.0021 -0.0044

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