GENERAL INFO

Title: 000292499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O
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: -531.779804497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 -2.0744 -0.0002 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6419 -68.0486 -72.0484 -2.2814 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -531.779806493 Eh
Zero-point correction 0.152178 Eh
Thermal correction to Energy 0.161680 Eh
Thermal correction to Enthalpy 0.162624 Eh
Thermal correction to Gibbs Free Energy 0.117269 Eh
Sum of electronic and zero-point Energies -531.627629 Eh
Sum of electronic and thermal Energies -531.618127 Eh
Sum of electronic and thermal Enthalpies -531.617182 Eh
Sum of electronic and thermal Free Energies -531.662537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -2.0758 0.0002 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4889 -68.4115 -72.0480 1.6074 0.0000 -0.0002

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