GENERAL INFO

Title: 000093527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -1169.33280155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3603 -0.4116 -0.0097 2.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6526 -118.6824 -131.5260 -4.3678 12.3690 -5.7312

JOB |

Energies

Energy Value Units
SCF Done: -1169.33277849 Eh
Zero-point correction 0.331688 Eh
Thermal correction to Energy 0.353265 Eh
Thermal correction to Enthalpy 0.354209 Eh
Thermal correction to Gibbs Free Energy 0.276920 Eh
Sum of electronic and zero-point Energies -1169.001090 Eh
Sum of electronic and thermal Energies -1168.979513 Eh
Sum of electronic and thermal Enthalpies -1168.978569 Eh
Sum of electronic and thermal Free Energies -1169.055858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3377 -0.1169 -0.5105 2.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1753 -115.2207 -129.4793 -12.7843 -8.0835 -4.3773

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