GENERAL INFO

Title: 000187879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 Cl 1 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: -1632.13770187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6517 -4.6859 -3.7846 6.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4882 -142.8279 -133.4748 -18.5784 -23.9981 -0.2942

JOB |

Energies

Energy Value Units
SCF Done: -1632.13767359 Eh
Zero-point correction 0.389458 Eh
Thermal correction to Energy 0.412793 Eh
Thermal correction to Enthalpy 0.413738 Eh
Thermal correction to Gibbs Free Energy 0.332906 Eh
Sum of electronic and zero-point Energies -1631.748215 Eh
Sum of electronic and thermal Energies -1631.724880 Eh
Sum of electronic and thermal Enthalpies -1631.723936 Eh
Sum of electronic and thermal Free Energies -1631.804767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6320 -4.4949 4.0177 6.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9230 -142.8714 -133.2308 15.2651 -23.0166 0.7751

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