GENERAL INFO

Title: 000096920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 1
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: -531.778704412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0073 3.6728 -0.0006 10.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4279 -64.2558 -72.2915 -5.6868 -0.0284 0.0388

JOB |

Energies

Energy Value Units
SCF Done: -531.778706403 Eh
Zero-point correction 0.150507 Eh
Thermal correction to Energy 0.161531 Eh
Thermal correction to Enthalpy 0.162475 Eh
Thermal correction to Gibbs Free Energy 0.113131 Eh
Sum of electronic and zero-point Energies -531.628199 Eh
Sum of electronic and thermal Energies -531.617175 Eh
Sum of electronic and thermal Enthalpies -531.616231 Eh
Sum of electronic and thermal Free Energies -531.665575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0354 -3.5956 0.0015 10.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2865 -64.2410 -72.2916 -6.0263 0.0322 -0.0105

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