GENERAL INFO

Title: 000167290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1353.78027342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3317 0.0101 -2.4289 2.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5386 -80.9097 -90.4553 -0.0359 10.7369 0.0714

JOB |

Energies

Energy Value Units
SCF Done: -1353.78025071 Eh
Zero-point correction 0.126650 Eh
Thermal correction to Energy 0.139550 Eh
Thermal correction to Enthalpy 0.140494 Eh
Thermal correction to Gibbs Free Energy 0.085125 Eh
Sum of electronic and zero-point Energies -1353.653601 Eh
Sum of electronic and thermal Energies -1353.640701 Eh
Sum of electronic and thermal Enthalpies -1353.639757 Eh
Sum of electronic and thermal Free Energies -1353.695126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4487 -0.0109 2.3608 2.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8691 -80.9095 -89.3585 -0.0554 11.2784 0.0111

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