GENERAL INFO

Title: 000223718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O
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: -1215.87782038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6618 -0.0156 0.0003 1.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4843 -115.1362 -101.9327 5.8798 0.0012 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1215.87781975 Eh
Zero-point correction 0.192326 Eh
Thermal correction to Energy 0.206410 Eh
Thermal correction to Enthalpy 0.207354 Eh
Thermal correction to Gibbs Free Energy 0.149633 Eh
Sum of electronic and zero-point Energies -1215.685494 Eh
Sum of electronic and thermal Energies -1215.671410 Eh
Sum of electronic and thermal Enthalpies -1215.670466 Eh
Sum of electronic and thermal Free Energies -1215.728187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6618 -0.0215 0.0003 1.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1420 -115.1761 -101.9327 5.7784 0.0014 0.0044

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