GENERAL INFO

Title: 000246384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClO3S
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: -1280.08611368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4192 2.0892 -1.4159 2.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1074 -80.3234 -79.5770 16.0514 -2.2628 -2.8395

JOB |

Energies

Energy Value Units
SCF Done: -1280.08610917 Eh
Zero-point correction 0.159145 Eh
Thermal correction to Energy 0.172715 Eh
Thermal correction to Enthalpy 0.173659 Eh
Thermal correction to Gibbs Free Energy 0.117447 Eh
Sum of electronic and zero-point Energies -1279.926965 Eh
Sum of electronic and thermal Energies -1279.913395 Eh
Sum of electronic and thermal Enthalpies -1279.912450 Eh
Sum of electronic and thermal Free Energies -1279.968663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4672 2.0786 -1.3825 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4605 -79.2825 -80.0402 16.1216 -1.7129 -2.5723

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