GENERAL INFO

Title: 000219779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128623
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: -1196.04136108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0080 -3.5506 -0.0336 3.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0848 -107.9951 -115.2294 14.2893 -0.1184 -0.3858

JOB |

Energies

Energy Value Units
SCF Done: -1196.04134883 Eh
Zero-point correction 0.206265 Eh
Thermal correction to Energy 0.221167 Eh
Thermal correction to Enthalpy 0.222111 Eh
Thermal correction to Gibbs Free Energy 0.162739 Eh
Sum of electronic and zero-point Energies -1195.835083 Eh
Sum of electronic and thermal Energies -1195.820182 Eh
Sum of electronic and thermal Enthalpies -1195.819238 Eh
Sum of electronic and thermal Free Energies -1195.878610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2893 3.4582 -0.0001 3.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6446 -104.6589 -115.2294 13.1568 0.0070 -0.0035

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