GENERAL INFO

Title: 000119537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90166
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: -588.076445883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 0.2295 0.0110 0.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2798 -61.4935 -88.0962 10.5885 0.2433 0.8649

JOB |

Energies

Energy Value Units
SCF Done: -588.076456171 Eh
Zero-point correction 0.178360 Eh
Thermal correction to Energy 0.188843 Eh
Thermal correction to Enthalpy 0.189787 Eh
Thermal correction to Gibbs Free Energy 0.142742 Eh
Sum of electronic and zero-point Energies -587.898096 Eh
Sum of electronic and thermal Energies -587.887613 Eh
Sum of electronic and thermal Enthalpies -587.886669 Eh
Sum of electronic and thermal Free Energies -587.933714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8853 -0.2711 0.0060 0.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2242 -62.5057 -88.1251 -11.1798 0.0184 -0.0066

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