GENERAL INFO

Title: 000198536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 O 1 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: -1282.15600371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2708 -1.3235 3.9186 4.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3866 -78.4746 -88.7423 -2.3442 12.4406 6.1066

JOB |

Energies

Energy Value Units
SCF Done: -1282.15601953 Eh
Zero-point correction 0.177248 Eh
Thermal correction to Energy 0.190356 Eh
Thermal correction to Enthalpy 0.191300 Eh
Thermal correction to Gibbs Free Energy 0.134152 Eh
Sum of electronic and zero-point Energies -1281.978771 Eh
Sum of electronic and thermal Energies -1281.965663 Eh
Sum of electronic and thermal Enthalpies -1281.964719 Eh
Sum of electronic and thermal Free Energies -1282.021867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3930 0.9225 3.9603 4.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3377 -77.4589 -89.6371 -1.5602 -13.0255 -5.1584

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