GENERAL INFO

Title: 000266103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -588.036272968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7505 5.6352 -0.0024 5.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7313 -80.3507 -85.0148 -13.3538 0.0058 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -588.036306889 Eh
Zero-point correction 0.176773 Eh
Thermal correction to Energy 0.187131 Eh
Thermal correction to Enthalpy 0.188075 Eh
Thermal correction to Gibbs Free Energy 0.140924 Eh
Sum of electronic and zero-point Energies -587.859534 Eh
Sum of electronic and thermal Energies -587.849176 Eh
Sum of electronic and thermal Enthalpies -587.848232 Eh
Sum of electronic and thermal Free Energies -587.895383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5868 5.6835 0.0024 5.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7774 -81.5239 -85.0155 12.7125 0.0053 -0.0042

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