GENERAL INFO

Title: 000171956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1286.92305984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2423 -3.8882 -0.2150 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2378 -130.4809 -136.7148 21.7365 -2.4750 -3.0788

JOB |

Energies

Energy Value Units
SCF Done: -1286.92305727 Eh
Zero-point correction 0.414422 Eh
Thermal correction to Energy 0.439847 Eh
Thermal correction to Enthalpy 0.440791 Eh
Thermal correction to Gibbs Free Energy 0.354502 Eh
Sum of electronic and zero-point Energies -1286.508635 Eh
Sum of electronic and thermal Energies -1286.483210 Eh
Sum of electronic and thermal Enthalpies -1286.482266 Eh
Sum of electronic and thermal Free Energies -1286.568555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 3.8101 0.6264 4.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0589 -130.4113 -135.0825 20.1173 6.9960 4.3964

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