GENERAL INFO

Title: 000109107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 Cl 1 O 2 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: -1401.21302796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8603 1.7444 0.0461 7.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9313 -107.0484 -106.6835 6.1401 0.2982 0.0368

JOB |

Energies

Energy Value Units
SCF Done: -1401.21294201 Eh
Zero-point correction 0.295919 Eh
Thermal correction to Energy 0.315434 Eh
Thermal correction to Enthalpy 0.316378 Eh
Thermal correction to Gibbs Free Energy 0.243193 Eh
Sum of electronic and zero-point Energies -1400.917023 Eh
Sum of electronic and thermal Energies -1400.897508 Eh
Sum of electronic and thermal Enthalpies -1400.896564 Eh
Sum of electronic and thermal Free Energies -1400.969749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8083 1.9347 0.1167 7.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4555 -107.7130 -106.6936 -6.5854 -0.2129 -0.0924

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