GENERAL INFO

Title: 000290008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClO2S
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: -1241.80357694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2426 3.4461 0.8572 7.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7298 -79.7412 -73.8148 3.6794 -3.2792 -4.0915

JOB |

Energies

Energy Value Units
SCF Done: -1241.80356957 Eh
Zero-point correction 0.142754 Eh
Thermal correction to Energy 0.152600 Eh
Thermal correction to Enthalpy 0.153544 Eh
Thermal correction to Gibbs Free Energy 0.107367 Eh
Sum of electronic and zero-point Energies -1241.660815 Eh
Sum of electronic and thermal Energies -1241.650970 Eh
Sum of electronic and thermal Enthalpies -1241.650025 Eh
Sum of electronic and thermal Free Energies -1241.696203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7071 -6.0951 0.8277 7.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7116 -82.0543 -73.8939 -0.3523 5.2304 1.6977

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