GENERAL INFO

Title: 000025967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 2 N 1 O 2 S 1
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: -1717.33221093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5146 3.0926 -1.7269 4.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4688 -80.7614 -88.6349 2.9460 -0.5550 -0.4264

JOB |

Energies

Energy Value Units
SCF Done: -1717.33221962 Eh
Zero-point correction 0.119331 Eh
Thermal correction to Energy 0.132735 Eh
Thermal correction to Enthalpy 0.133679 Eh
Thermal correction to Gibbs Free Energy 0.075305 Eh
Sum of electronic and zero-point Energies -1717.212888 Eh
Sum of electronic and thermal Energies -1717.199485 Eh
Sum of electronic and thermal Enthalpies -1717.198540 Eh
Sum of electronic and thermal Free Energies -1717.256915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6773 -3.3694 -0.1671 4.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0971 -81.4665 -87.5357 0.8050 -0.6071 -2.7701

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