GENERAL INFO

Title: 000280939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N8
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: -745.418475282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9039 -93.4493 -92.9114 -27.7700 0.0059 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -745.418472720 Eh
Zero-point correction 0.151144 Eh
Thermal correction to Energy 0.162872 Eh
Thermal correction to Enthalpy 0.163816 Eh
Thermal correction to Gibbs Free Energy 0.111396 Eh
Sum of electronic and zero-point Energies -745.267329 Eh
Sum of electronic and thermal Energies -745.255601 Eh
Sum of electronic and thermal Enthalpies -745.254657 Eh
Sum of electronic and thermal Free Energies -745.307077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2708 -94.0824 -92.9114 27.4816 0.0059 0.0000

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