GENERAL INFO

Title: 000239670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3
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: -627.262587893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4161 -0.9404 -0.7227 2.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8075 -75.9993 -89.7132 0.8132 2.9195 3.6932

JOB |

Energies

Energy Value Units
SCF Done: -627.262594654 Eh
Zero-point correction 0.204483 Eh
Thermal correction to Energy 0.216416 Eh
Thermal correction to Enthalpy 0.217360 Eh
Thermal correction to Gibbs Free Energy 0.165895 Eh
Sum of electronic and zero-point Energies -627.058112 Eh
Sum of electronic and thermal Energies -627.046179 Eh
Sum of electronic and thermal Enthalpies -627.045234 Eh
Sum of electronic and thermal Free Energies -627.096699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3374 -1.2438 -0.4813 2.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7711 -75.2181 -90.7033 1.5287 1.5982 -1.6517

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