GENERAL INFO

Title: 000062805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44158
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: -588.087568239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0362 0.0383 0.0195 2.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2817 -68.3679 -88.1919 4.0445 -0.3490 -0.0485

JOB |

Energies

Energy Value Units
SCF Done: -588.087566627 Eh
Zero-point correction 0.178845 Eh
Thermal correction to Energy 0.189153 Eh
Thermal correction to Enthalpy 0.190097 Eh
Thermal correction to Gibbs Free Energy 0.143427 Eh
Sum of electronic and zero-point Energies -587.908721 Eh
Sum of electronic and thermal Energies -587.898413 Eh
Sum of electronic and thermal Enthalpies -587.897469 Eh
Sum of electronic and thermal Free Energies -587.944139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0364 -0.0320 0.0036 2.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5697 -68.3433 -88.1959 -4.0839 -0.0168 -0.0079

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