GENERAL INFO

Title: 000165104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103972
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: -1717.33455652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3852 -0.1141 0.7741 5.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7176 -83.3995 -84.4423 -2.0661 -2.0044 -5.2229

JOB |

Energies

Energy Value Units
SCF Done: -1717.33448286 Eh
Zero-point correction 0.119510 Eh
Thermal correction to Energy 0.132766 Eh
Thermal correction to Enthalpy 0.133711 Eh
Thermal correction to Gibbs Free Energy 0.076211 Eh
Sum of electronic and zero-point Energies -1717.214973 Eh
Sum of electronic and thermal Energies -1717.201716 Eh
Sum of electronic and thermal Enthalpies -1717.200772 Eh
Sum of electronic and thermal Free Energies -1717.258272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3994 -0.2851 -0.6133 5.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1933 -79.8292 -87.8630 -0.5753 -3.5425 -3.1802

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