GENERAL INFO

Title: 000245171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN3O
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: -1161.72599242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5418 0.5413 -0.2892 2.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5737 -97.7504 -108.0828 6.4457 -3.4657 -7.0333

JOB |

Energies

Energy Value Units
SCF Done: -1161.72602748 Eh
Zero-point correction 0.195885 Eh
Thermal correction to Energy 0.210325 Eh
Thermal correction to Enthalpy 0.211269 Eh
Thermal correction to Gibbs Free Energy 0.152408 Eh
Sum of electronic and zero-point Energies -1161.530143 Eh
Sum of electronic and thermal Energies -1161.515703 Eh
Sum of electronic and thermal Enthalpies -1161.514758 Eh
Sum of electronic and thermal Free Energies -1161.573619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5582 -0.5397 0.0192 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8243 -94.6756 -111.6406 -7.7349 0.1580 0.1553

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