GENERAL INFO

Title: 000038222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 3 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: -1286.92570176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7774 -0.8252 0.0610 5.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1639 -134.7165 -134.9906 3.8602 -1.2863 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1286.92555320 Eh
Zero-point correction 0.414252 Eh
Thermal correction to Energy 0.439216 Eh
Thermal correction to Enthalpy 0.440160 Eh
Thermal correction to Gibbs Free Energy 0.352573 Eh
Sum of electronic and zero-point Energies -1286.511301 Eh
Sum of electronic and thermal Energies -1286.486338 Eh
Sum of electronic and thermal Enthalpies -1286.485393 Eh
Sum of electronic and thermal Free Energies -1286.572980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7884 -0.7473 -0.0703 5.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5889 -134.7100 -134.9926 5.4209 -1.0997 0.0694

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