GENERAL INFO

Title: 000289892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23ClO2S
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: -1630.73331884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0576 7.4683 -2.8910 8.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5834 -152.2571 -135.0957 -14.8984 3.7979 6.5001

JOB |

Energies

Energy Value Units
SCF Done: -1630.73318994 Eh
Zero-point correction 0.354159 Eh
Thermal correction to Energy 0.375779 Eh
Thermal correction to Enthalpy 0.376723 Eh
Thermal correction to Gibbs Free Energy 0.302151 Eh
Sum of electronic and zero-point Energies -1630.379031 Eh
Sum of electronic and thermal Energies -1630.357411 Eh
Sum of electronic and thermal Enthalpies -1630.356467 Eh
Sum of electronic and thermal Free Energies -1630.431038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2098 -7.8350 -1.5511 8.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5083 -149.9736 -133.2193 -16.6844 -1.2481 -2.4437

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