GENERAL INFO

Title: 000292037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O
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: -663.212682073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1357 -3.1023 -0.0017 8.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0022 -72.1597 -90.2410 15.3095 0.0100 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -663.212683430 Eh
Zero-point correction 0.181864 Eh
Thermal correction to Energy 0.193184 Eh
Thermal correction to Enthalpy 0.194128 Eh
Thermal correction to Gibbs Free Energy 0.144833 Eh
Sum of electronic and zero-point Energies -663.030819 Eh
Sum of electronic and thermal Energies -663.019499 Eh
Sum of electronic and thermal Enthalpies -663.018555 Eh
Sum of electronic and thermal Free Energies -663.067851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1422 3.0852 -0.0017 8.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6654 -72.3831 -90.2410 15.5355 -0.0105 0.0001

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