GENERAL INFO

Title: 000145149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 3 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: -1393.04923534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1533 4.7370 -0.1192 8.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6115 -79.3189 -97.7234 8.2931 -0.4798 0.6969

JOB |

Energies

Energy Value Units
SCF Done: -1393.04918200 Eh
Zero-point correction 0.154813 Eh
Thermal correction to Energy 0.169387 Eh
Thermal correction to Enthalpy 0.170332 Eh
Thermal correction to Gibbs Free Energy 0.111713 Eh
Sum of electronic and zero-point Energies -1392.894369 Eh
Sum of electronic and thermal Energies -1392.879795 Eh
Sum of electronic and thermal Enthalpies -1392.878850 Eh
Sum of electronic and thermal Free Energies -1392.937469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2488 4.5550 0.5766 8.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5964 -78.1392 -97.7163 5.5750 -0.2454 -0.3912

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