GENERAL INFO

Title: 000109484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 Cl 1 O 4 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: -1590.70303884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5306 -0.8362 0.5480 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3462 -124.7621 -118.5410 -6.1203 2.0238 -12.2585

JOB |

Energies

Energy Value Units
SCF Done: -1590.70295872 Eh
Zero-point correction 0.329315 Eh
Thermal correction to Energy 0.351516 Eh
Thermal correction to Enthalpy 0.352460 Eh
Thermal correction to Gibbs Free Energy 0.274182 Eh
Sum of electronic and zero-point Energies -1590.373644 Eh
Sum of electronic and thermal Energies -1590.351443 Eh
Sum of electronic and thermal Enthalpies -1590.350499 Eh
Sum of electronic and thermal Free Energies -1590.428777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 0.7982 0.6755 1.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3331 -128.5246 -115.2008 -5.9063 -3.2339 10.7257

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