GENERAL INFO

Title: 000137251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 2 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: -1135.84255381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3488 -0.7966 0.2389 0.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0779 -110.1931 -126.0397 -0.8651 12.0249 0.1694

JOB |

Energies

Energy Value Units
SCF Done: -1135.84251421 Eh
Zero-point correction 0.406466 Eh
Thermal correction to Energy 0.426335 Eh
Thermal correction to Enthalpy 0.427279 Eh
Thermal correction to Gibbs Free Energy 0.357389 Eh
Sum of electronic and zero-point Energies -1135.436048 Eh
Sum of electronic and thermal Energies -1135.416179 Eh
Sum of electronic and thermal Enthalpies -1135.415235 Eh
Sum of electronic and thermal Free Energies -1135.485125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 0.7078 0.2491 0.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0825 -110.7711 -125.5155 -2.3441 -11.8826 -2.5423

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