GENERAL INFO

Title: 000050095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 F 1 O 2 S 2
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: -1862.48106394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6099 0.9181 3.6164 7.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1044 -152.1492 -177.0513 -0.8136 -22.3992 -4.7399

JOB |

Energies

Energy Value Units
SCF Done: -1862.48112963 Eh
Zero-point correction 0.454504 Eh
Thermal correction to Energy 0.481475 Eh
Thermal correction to Enthalpy 0.482419 Eh
Thermal correction to Gibbs Free Energy 0.399972 Eh
Sum of electronic and zero-point Energies -1862.026626 Eh
Sum of electronic and thermal Energies -1861.999655 Eh
Sum of electronic and thermal Enthalpies -1861.998711 Eh
Sum of electronic and thermal Free Energies -1862.081158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5210 1.1633 -3.7044 7.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7357 -153.3033 -176.9667 2.6778 -24.6253 6.8568

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