GENERAL INFO

Title: 000233712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO2S
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: -1400.16518800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5178 0.8611 -1.4300 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7447 -91.0365 -110.1365 5.8619 -0.9253 1.3668

JOB |

Energies

Energy Value Units
SCF Done: -1400.16528572 Eh
Zero-point correction 0.276265 Eh
Thermal correction to Energy 0.294228 Eh
Thermal correction to Enthalpy 0.295172 Eh
Thermal correction to Gibbs Free Energy 0.226500 Eh
Sum of electronic and zero-point Energies -1399.889020 Eh
Sum of electronic and thermal Energies -1399.871058 Eh
Sum of electronic and thermal Enthalpies -1399.870114 Eh
Sum of electronic and thermal Free Energies -1399.938786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6799 -0.7769 -1.2883 2.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5691 -90.3232 -109.8178 3.5807 0.3107 -2.7040

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