GENERAL INFO

Title: 000229510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5
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: -735.398658601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1624 6.7876 -0.0050 7.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2992 -110.1554 -92.2630 0.9655 -0.0189 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -735.398664634 Eh
Zero-point correction 0.190746 Eh
Thermal correction to Energy 0.202762 Eh
Thermal correction to Enthalpy 0.203706 Eh
Thermal correction to Gibbs Free Energy 0.149606 Eh
Sum of electronic and zero-point Energies -735.207919 Eh
Sum of electronic and thermal Energies -735.195902 Eh
Sum of electronic and thermal Enthalpies -735.194958 Eh
Sum of electronic and thermal Free Energies -735.249058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2488 -6.7596 -0.0017 7.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3777 -110.7618 -92.2630 -0.3396 0.0168 -0.0213

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