GENERAL INFO

Title: 000251992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154601
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: -531.798932324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6125 0.8133 -0.0007 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9058 -78.4848 -72.0986 -15.2893 0.0131 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -531.798961466 Eh
Zero-point correction 0.150641 Eh
Thermal correction to Energy 0.160800 Eh
Thermal correction to Enthalpy 0.161744 Eh
Thermal correction to Gibbs Free Energy 0.114359 Eh
Sum of electronic and zero-point Energies -531.648321 Eh
Sum of electronic and thermal Energies -531.638162 Eh
Sum of electronic and thermal Enthalpies -531.637218 Eh
Sum of electronic and thermal Free Energies -531.684602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7233 -0.7162 0.0000 1.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6807 -82.5798 -72.0997 12.3398 0.0003 -0.0008

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