GENERAL INFO

Title: 000270896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N4
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: -678.931154717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8329 -113.0406 -92.6484 0.0006 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -678.931154712 Eh
Zero-point correction 0.153605 Eh
Thermal correction to Energy 0.163585 Eh
Thermal correction to Enthalpy 0.164529 Eh
Thermal correction to Gibbs Free Energy 0.118193 Eh
Sum of electronic and zero-point Energies -678.777549 Eh
Sum of electronic and thermal Energies -678.767570 Eh
Sum of electronic and thermal Enthalpies -678.766626 Eh
Sum of electronic and thermal Free Energies -678.812961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8329 -113.0406 -92.6484 0.0000 0.0001 0.0001

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