GENERAL INFO

Title: 000093666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65006
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: -1176.27544289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6662 2.8164 -0.0234 3.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9490 -130.9176 -126.2578 30.3739 -0.2872 0.1810

JOB |

Energies

Energy Value Units
SCF Done: -1176.27544557 Eh
Zero-point correction 0.449229 Eh
Thermal correction to Energy 0.475031 Eh
Thermal correction to Enthalpy 0.475976 Eh
Thermal correction to Gibbs Free Energy 0.387371 Eh
Sum of electronic and zero-point Energies -1175.826216 Eh
Sum of electronic and thermal Energies -1175.800414 Eh
Sum of electronic and thermal Enthalpies -1175.799470 Eh
Sum of electronic and thermal Free Energies -1175.888075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6546 -2.8275 0.0058 3.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3779 -131.2953 -126.2557 -29.3208 0.0390 0.0111

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