GENERAL INFO

Title: 000247946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5
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: -1196.04612811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2922 2.0051 0.8649 3.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6585 -108.8035 -107.3846 2.8714 15.3385 3.2239

JOB |

Energies

Energy Value Units
SCF Done: -1196.04614698 Eh
Zero-point correction 0.206958 Eh
Thermal correction to Energy 0.221658 Eh
Thermal correction to Enthalpy 0.222602 Eh
Thermal correction to Gibbs Free Energy 0.162473 Eh
Sum of electronic and zero-point Energies -1195.839189 Eh
Sum of electronic and thermal Energies -1195.824489 Eh
Sum of electronic and thermal Enthalpies -1195.823545 Eh
Sum of electronic and thermal Free Energies -1195.883674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3325 1.6722 1.3070 3.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6120 -109.5647 -105.3160 1.0125 15.8593 1.9660

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