GENERAL INFO

Title: 000173922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107521
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: -1404.68379087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7609 -0.4915 1.5490 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4552 -149.5653 -164.2185 9.2800 -12.3942 -0.3240

JOB |

Energies

Energy Value Units
SCF Done: -1404.68376614 Eh
Zero-point correction 0.497754 Eh
Thermal correction to Energy 0.526810 Eh
Thermal correction to Enthalpy 0.527754 Eh
Thermal correction to Gibbs Free Energy 0.434230 Eh
Sum of electronic and zero-point Energies -1404.186013 Eh
Sum of electronic and thermal Energies -1404.156956 Eh
Sum of electronic and thermal Enthalpies -1404.156012 Eh
Sum of electronic and thermal Free Energies -1404.249536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7592 -0.3912 -1.5838 5.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7372 -149.0784 -164.5610 -8.3357 -12.3123 -0.0023

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