GENERAL INFO

Title: 000278093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177219
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: -531.806419294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1406 2.4753 -0.0001 3.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8220 -79.3793 -72.0481 0.7124 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -531.806418617 Eh
Zero-point correction 0.152219 Eh
Thermal correction to Energy 0.161729 Eh
Thermal correction to Enthalpy 0.162673 Eh
Thermal correction to Gibbs Free Energy 0.117351 Eh
Sum of electronic and zero-point Energies -531.654200 Eh
Sum of electronic and thermal Energies -531.644689 Eh
Sum of electronic and thermal Enthalpies -531.643745 Eh
Sum of electronic and thermal Free Energies -531.689068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9805 -2.6051 -0.0001 3.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6620 -79.3416 -72.0489 -1.1497 -0.0004 0.0000

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