GENERAL INFO

Title: 000188162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 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: -1357.16596325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3148 3.7672 0.1273 6.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3596 -104.5385 -91.0524 -1.8147 -0.0337 -0.4344

JOB |

Energies

Energy Value Units
SCF Done: -1357.16596840 Eh
Zero-point correction 0.179082 Eh
Thermal correction to Energy 0.191952 Eh
Thermal correction to Enthalpy 0.192896 Eh
Thermal correction to Gibbs Free Energy 0.138045 Eh
Sum of electronic and zero-point Energies -1356.986886 Eh
Sum of electronic and thermal Energies -1356.974017 Eh
Sum of electronic and thermal Enthalpies -1356.973073 Eh
Sum of electronic and thermal Free Energies -1357.027923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0128 -4.1623 -0.0279 6.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0052 -104.6233 -91.0400 -5.2052 -0.0742 -0.1567

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