GENERAL INFO

Title: 000267880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O
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: -740.481958718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1958 0.3157 -0.0034 0.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1518 -80.0538 -107.0502 -0.5491 -0.0146 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -740.481953463 Eh
Zero-point correction 0.214443 Eh
Thermal correction to Energy 0.228822 Eh
Thermal correction to Enthalpy 0.229766 Eh
Thermal correction to Gibbs Free Energy 0.174478 Eh
Sum of electronic and zero-point Energies -740.267510 Eh
Sum of electronic and thermal Energies -740.253131 Eh
Sum of electronic and thermal Enthalpies -740.252187 Eh
Sum of electronic and thermal Free Energies -740.307475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1915 0.3183 0.0034 0.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1529 -80.0954 -107.0503 0.2193 -0.0144 0.0061

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