GENERAL INFO

Title: 000246194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClO2S
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: -1203.91709520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2674 -1.4506 -0.1030 2.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8963 -78.3305 -66.8098 -4.3304 1.6621 1.6114

JOB |

Energies

Energy Value Units
SCF Done: -1203.91705589 Eh
Zero-point correction 0.136221 Eh
Thermal correction to Energy 0.147685 Eh
Thermal correction to Enthalpy 0.148629 Eh
Thermal correction to Gibbs Free Energy 0.094291 Eh
Sum of electronic and zero-point Energies -1203.780835 Eh
Sum of electronic and thermal Energies -1203.769371 Eh
Sum of electronic and thermal Enthalpies -1203.768426 Eh
Sum of electronic and thermal Free Energies -1203.822765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4875 0.9619 0.3782 2.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2204 -76.0457 -67.0404 4.4721 -0.3920 -1.7290

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