GENERAL INFO

Title: 000083487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 1 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: -1242.90199137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5098 2.5647 0.6139 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2837 -72.7682 -79.6916 -13.7250 -1.7722 0.9159

JOB |

Energies

Energy Value Units
SCF Done: -1242.90197909 Eh
Zero-point correction 0.149425 Eh
Thermal correction to Energy 0.161029 Eh
Thermal correction to Enthalpy 0.161974 Eh
Thermal correction to Gibbs Free Energy 0.109459 Eh
Sum of electronic and zero-point Energies -1242.752554 Eh
Sum of electronic and thermal Energies -1242.740950 Eh
Sum of electronic and thermal Enthalpies -1242.740006 Eh
Sum of electronic and thermal Free Energies -1242.792520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4359 -2.6729 -0.1639 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6896 -71.7912 -79.5138 -13.5731 -1.8502 1.7138

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