GENERAL INFO

Title: 000150368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99991
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: -588.070131975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5529 0.9544 0.0004 4.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6157 -74.3296 -85.0155 -12.7684 -0.0019 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -588.070131834 Eh
Zero-point correction 0.177612 Eh
Thermal correction to Energy 0.188061 Eh
Thermal correction to Enthalpy 0.189005 Eh
Thermal correction to Gibbs Free Energy 0.141443 Eh
Sum of electronic and zero-point Energies -587.892520 Eh
Sum of electronic and thermal Energies -587.882071 Eh
Sum of electronic and thermal Enthalpies -587.881127 Eh
Sum of electronic and thermal Free Energies -587.928688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5476 0.9793 0.0004 4.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6273 -74.1580 -85.0155 -12.8055 -0.0011 0.0005

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