GENERAL INFO

Title: 000116961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108721
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: -1176.28260774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0082 -0.1308 0.0161 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8385 -137.1066 -126.0990 4.6746 -0.1584 0.0525

JOB |

Energies

Energy Value Units
SCF Done: -1176.28260887 Eh
Zero-point correction 0.449495 Eh
Thermal correction to Energy 0.475370 Eh
Thermal correction to Enthalpy 0.476315 Eh
Thermal correction to Gibbs Free Energy 0.387416 Eh
Sum of electronic and zero-point Energies -1175.833114 Eh
Sum of electronic and thermal Energies -1175.807239 Eh
Sum of electronic and thermal Enthalpies -1175.806294 Eh
Sum of electronic and thermal Free Energies -1175.895193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0101 0.0981 0.0107 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1860 -136.9430 -126.0984 4.3871 0.0736 0.0436

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