GENERAL INFO

Title: 000097555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3
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: -588.054250178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5103 0.7079 0.0002 4.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4788 -81.4294 -84.9551 -10.9541 -0.0011 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -588.054264306 Eh
Zero-point correction 0.177586 Eh
Thermal correction to Energy 0.187963 Eh
Thermal correction to Enthalpy 0.188907 Eh
Thermal correction to Gibbs Free Energy 0.141600 Eh
Sum of electronic and zero-point Energies -587.876678 Eh
Sum of electronic and thermal Energies -587.866301 Eh
Sum of electronic and thermal Enthalpies -587.865357 Eh
Sum of electronic and thermal Free Energies -587.912665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5275 0.5879 0.0002 4.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7162 -81.9950 -84.9557 -10.2459 -0.0008 0.0004

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