GENERAL INFO

Title: 000295776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N6
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: -789.495941939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0075 0.0000 0.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1677 -100.9869 -125.6299 0.0032 -0.2470 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -789.495956194 Eh
Zero-point correction 0.179764 Eh
Thermal correction to Energy 0.196027 Eh
Thermal correction to Enthalpy 0.196971 Eh
Thermal correction to Gibbs Free Energy 0.133508 Eh
Sum of electronic and zero-point Energies -789.316192 Eh
Sum of electronic and thermal Energies -789.299929 Eh
Sum of electronic and thermal Enthalpies -789.298985 Eh
Sum of electronic and thermal Free Energies -789.362448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0075 0.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1486 -124.6458 -100.9953 5.3913 0.0196 -0.0104

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