GENERAL INFO

Title: 000128969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67470
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: -1404.82368441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9364 0.0397 4.1152 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8267 -151.6852 -160.7133 -0.6001 9.3491 -1.2011

JOB |

Energies

Energy Value Units
SCF Done: -1404.82371815 Eh
Zero-point correction 0.503133 Eh
Thermal correction to Energy 0.531043 Eh
Thermal correction to Enthalpy 0.531987 Eh
Thermal correction to Gibbs Free Energy 0.440222 Eh
Sum of electronic and zero-point Energies -1404.320585 Eh
Sum of electronic and thermal Energies -1404.292675 Eh
Sum of electronic and thermal Enthalpies -1404.291731 Eh
Sum of electronic and thermal Free Energies -1404.383497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0421 0.3012 -4.0539 4.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5461 -151.7109 -160.0913 0.2534 9.6134 1.4939

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