GENERAL INFO

Title: 000017775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -971.744120201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0031 -2.5737 -0.0001 2.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0407 -35.6828 -37.5583 1.5741 -0.0001 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -971.744092412 Eh
Zero-point correction 0.017533 Eh
Thermal correction to Energy 0.022226 Eh
Thermal correction to Enthalpy 0.023170 Eh
Thermal correction to Gibbs Free Energy -0.010984 Eh
Sum of electronic and zero-point Energies -971.726559 Eh
Sum of electronic and thermal Energies -971.721867 Eh
Sum of electronic and thermal Enthalpies -971.720923 Eh
Sum of electronic and thermal Free Energies -971.755077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1556 -2.5089 -0.0001 2.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7905 -37.5440 -37.5583 1.4359 -0.0002 -0.0018

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