GENERAL INFO

Title: 000114924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -1176.28738548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7321 1.3842 -1.7285 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7161 -123.9764 -130.4887 18.2915 -15.1034 0.0349

JOB |

Energies

Energy Value Units
SCF Done: -1176.28738337 Eh
Zero-point correction 0.450748 Eh
Thermal correction to Energy 0.475721 Eh
Thermal correction to Enthalpy 0.476665 Eh
Thermal correction to Gibbs Free Energy 0.389520 Eh
Sum of electronic and zero-point Energies -1175.836636 Eh
Sum of electronic and thermal Energies -1175.811663 Eh
Sum of electronic and thermal Enthalpies -1175.810718 Eh
Sum of electronic and thermal Free Energies -1175.897864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7473 1.3444 1.7359 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6988 -123.5783 -130.3273 -17.3508 -14.7205 0.3193

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