GENERAL INFO

Title: 000246181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO2S
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: -1243.16060549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0720 0.5382 1.0439 1.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4176 -85.1515 -74.4555 -12.2291 -1.3647 -6.7815

JOB |

Energies

Energy Value Units
SCF Done: -1243.16057503 Eh
Zero-point correction 0.164066 Eh
Thermal correction to Energy 0.176845 Eh
Thermal correction to Enthalpy 0.177789 Eh
Thermal correction to Gibbs Free Energy 0.121787 Eh
Sum of electronic and zero-point Energies -1242.996509 Eh
Sum of electronic and thermal Energies -1242.983730 Eh
Sum of electronic and thermal Enthalpies -1242.982786 Eh
Sum of electronic and thermal Free Energies -1243.038788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7560 1.1543 0.7909 1.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2687 -78.0758 -71.1740 -13.7999 -0.5257 -4.3676

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