GENERAL INFO

Title: 000055320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1901.74100353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4767 -1.3027 3.8060 7.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7753 -172.4185 -176.9189 -0.3974 -15.3911 2.2641

JOB |

Energies

Energy Value Units
SCF Done: -1901.74096643 Eh
Zero-point correction 0.483315 Eh
Thermal correction to Energy 0.511584 Eh
Thermal correction to Enthalpy 0.512528 Eh
Thermal correction to Gibbs Free Energy 0.426307 Eh
Sum of electronic and zero-point Energies -1901.257651 Eh
Sum of electronic and thermal Energies -1901.229382 Eh
Sum of electronic and thermal Enthalpies -1901.228438 Eh
Sum of electronic and thermal Free Energies -1901.314660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4034 1.6953 3.7732 7.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0250 -172.7420 -177.1415 1.9144 17.6424 -2.7638

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