GENERAL INFO

Title: 000283686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N8O
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: -1128.70845694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 0.3601 0.1272 0.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1233 -131.0402 -148.3863 -3.1222 -0.5887 -7.8898

JOB |

Energies

Energy Value Units
SCF Done: -1128.70845596 Eh
Zero-point correction 0.269011 Eh
Thermal correction to Energy 0.288744 Eh
Thermal correction to Enthalpy 0.289689 Eh
Thermal correction to Gibbs Free Energy 0.219333 Eh
Sum of electronic and zero-point Energies -1128.439445 Eh
Sum of electronic and thermal Energies -1128.419712 Eh
Sum of electronic and thermal Enthalpies -1128.418767 Eh
Sum of electronic and thermal Free Energies -1128.489123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2072 0.3589 0.1318 0.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0905 -130.8799 -148.5461 -3.2166 -0.8825 -7.6833

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