GENERAL INFO

Title: 000211688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl2NOS2
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: -2348.25183701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3621 -1.8637 0.2431 4.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6587 -149.0483 -140.5219 -0.4908 2.7419 -9.9470

JOB |

Energies

Energy Value Units
SCF Done: -2348.25183846 Eh
Zero-point correction 0.231276 Eh
Thermal correction to Energy 0.250971 Eh
Thermal correction to Enthalpy 0.251915 Eh
Thermal correction to Gibbs Free Energy 0.179623 Eh
Sum of electronic and zero-point Energies -2348.020563 Eh
Sum of electronic and thermal Energies -2348.000868 Eh
Sum of electronic and thermal Enthalpies -2347.999923 Eh
Sum of electronic and thermal Free Energies -2348.072216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3225 -1.9697 0.0200 4.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7043 -148.3611 -140.0332 -2.0276 3.1885 9.7448

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