GENERAL INFO

Title: 000107566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 3 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: -1251.23190603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7544 1.4904 1.2309 5.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9578 -133.6879 -137.5425 4.6085 13.9925 -4.7667

JOB |

Energies

Energy Value Units
SCF Done: -1251.23188982 Eh
Zero-point correction 0.451407 Eh
Thermal correction to Energy 0.478671 Eh
Thermal correction to Enthalpy 0.479615 Eh
Thermal correction to Gibbs Free Energy 0.387695 Eh
Sum of electronic and zero-point Energies -1250.780483 Eh
Sum of electronic and thermal Energies -1250.753219 Eh
Sum of electronic and thermal Enthalpies -1250.752275 Eh
Sum of electronic and thermal Free Energies -1250.844195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7721 -1.4341 1.2290 5.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0538 -133.3405 -137.4971 3.0620 -13.4918 4.4785

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