GENERAL INFO

Title: 000266104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3
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: -588.029191305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5662 0.2226 0.0066 7.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3785 -68.1543 -85.0204 3.5983 0.1095 0.4752

JOB |

Energies

Energy Value Units
SCF Done: -588.029192679 Eh
Zero-point correction 0.176160 Eh
Thermal correction to Energy 0.186650 Eh
Thermal correction to Enthalpy 0.187594 Eh
Thermal correction to Gibbs Free Energy 0.139818 Eh
Sum of electronic and zero-point Energies -587.853033 Eh
Sum of electronic and thermal Energies -587.842543 Eh
Sum of electronic and thermal Enthalpies -587.841599 Eh
Sum of electronic and thermal Free Energies -587.889375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5671 0.1903 -0.0007 7.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6602 -68.1073 -85.0337 -3.4188 0.0081 0.0012

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