GENERAL INFO

Title: 000222238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130085
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: -1196.03927779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6888 -3.0004 0.0540 5.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5664 -124.4765 -106.0293 -3.4687 0.1596 0.3051

JOB |

Energies

Energy Value Units
SCF Done: -1196.03928382 Eh
Zero-point correction 0.206777 Eh
Thermal correction to Energy 0.220580 Eh
Thermal correction to Enthalpy 0.221524 Eh
Thermal correction to Gibbs Free Energy 0.164247 Eh
Sum of electronic and zero-point Energies -1195.832507 Eh
Sum of electronic and thermal Energies -1195.818704 Eh
Sum of electronic and thermal Enthalpies -1195.817760 Eh
Sum of electronic and thermal Free Energies -1195.875037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9321 2.5810 -0.0185 5.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1351 -122.6129 -106.0242 -3.6037 -0.0568 0.1180

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