GENERAL INFO

Title: 000283734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2S
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: -1355.90604530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8076 3.1761 -0.9095 5.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4038 -96.7637 -94.0277 -10.9456 -4.6559 2.4975

JOB |

Energies

Energy Value Units
SCF Done: -1355.90612125 Eh
Zero-point correction 0.159316 Eh
Thermal correction to Energy 0.170658 Eh
Thermal correction to Enthalpy 0.171602 Eh
Thermal correction to Gibbs Free Energy 0.121852 Eh
Sum of electronic and zero-point Energies -1355.746806 Eh
Sum of electronic and thermal Energies -1355.735464 Eh
Sum of electronic and thermal Enthalpies -1355.734520 Eh
Sum of electronic and thermal Free Energies -1355.784269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7774 -0.1896 -0.7846 5.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3793 -85.5923 -94.0524 -6.3235 -2.8064 4.8836

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