GENERAL INFO

Title: 000034219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1404.67832818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7684 -1.0600 0.2203 5.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0053 -154.5027 -154.3001 1.8734 2.7326 -0.4327

JOB |

Energies

Energy Value Units
SCF Done: -1404.67832407 Eh
Zero-point correction 0.498517 Eh
Thermal correction to Energy 0.528293 Eh
Thermal correction to Enthalpy 0.529237 Eh
Thermal correction to Gibbs Free Energy 0.431687 Eh
Sum of electronic and zero-point Energies -1404.179807 Eh
Sum of electronic and thermal Energies -1404.150031 Eh
Sum of electronic and thermal Enthalpies -1404.149087 Eh
Sum of electronic and thermal Free Energies -1404.246637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7782 -1.0201 -0.1177 5.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6529 -154.2931 -154.3692 -2.9834 2.7277 0.4853

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