GENERAL INFO

Title: 000149981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80823
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: -588.051981164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2384 1.8193 0.0001 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0354 -81.4414 -85.0488 -5.3425 -0.0009 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -588.051980767 Eh
Zero-point correction 0.176737 Eh
Thermal correction to Energy 0.187107 Eh
Thermal correction to Enthalpy 0.188052 Eh
Thermal correction to Gibbs Free Energy 0.140631 Eh
Sum of electronic and zero-point Energies -587.875243 Eh
Sum of electronic and thermal Energies -587.864873 Eh
Sum of electronic and thermal Enthalpies -587.863929 Eh
Sum of electronic and thermal Free Energies -587.911350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1945 -1.8245 -0.0001 1.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2841 -81.3216 -85.0489 5.9422 0.0009 0.0001

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