GENERAL INFO

Title: 000289885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClO3S
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: -1745.11777174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2781 -1.2840 -4.4776 5.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5632 -155.7333 -154.7517 14.8546 6.8579 -2.4506

JOB |

Energies

Energy Value Units
SCF Done: -1745.11775942 Eh
Zero-point correction 0.384626 Eh
Thermal correction to Energy 0.409471 Eh
Thermal correction to Enthalpy 0.410415 Eh
Thermal correction to Gibbs Free Energy 0.325943 Eh
Sum of electronic and zero-point Energies -1744.733133 Eh
Sum of electronic and thermal Energies -1744.708289 Eh
Sum of electronic and thermal Enthalpies -1744.707345 Eh
Sum of electronic and thermal Free Energies -1744.791816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3334 1.6970 4.3086 5.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2369 -155.3502 -153.5903 -16.6169 -5.6202 -2.1192

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