GENERAL INFO

Title: 000106704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 1 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: -1063.06940177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8972 -3.3364 -0.4640 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6783 -120.0814 -114.7854 -23.0344 -1.7314 -3.5999

JOB |

Energies

Energy Value Units
SCF Done: -1063.06939708 Eh
Zero-point correction 0.440106 Eh
Thermal correction to Energy 0.464060 Eh
Thermal correction to Enthalpy 0.465004 Eh
Thermal correction to Gibbs Free Energy 0.383216 Eh
Sum of electronic and zero-point Energies -1062.629291 Eh
Sum of electronic and thermal Energies -1062.605337 Eh
Sum of electronic and thermal Enthalpies -1062.604393 Eh
Sum of electronic and thermal Free Energies -1062.686181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9362 3.3250 0.4689 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6215 -119.2099 -114.8055 21.9037 1.6597 -3.5329

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