GENERAL INFO

Title: 000092567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59896
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: -1353.78508300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9937 -1.3250 -0.8943 5.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2176 -86.3316 -89.5262 -3.1588 -7.4939 0.3910

JOB |

Energies

Energy Value Units
SCF Done: -1353.78511324 Eh
Zero-point correction 0.125608 Eh
Thermal correction to Energy 0.137875 Eh
Thermal correction to Enthalpy 0.138820 Eh
Thermal correction to Gibbs Free Energy 0.086692 Eh
Sum of electronic and zero-point Energies -1353.659506 Eh
Sum of electronic and thermal Energies -1353.647238 Eh
Sum of electronic and thermal Enthalpies -1353.646294 Eh
Sum of electronic and thermal Free Energies -1353.698421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8463 1.6964 1.0624 5.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6188 -86.8674 -90.2490 2.0620 6.8024 -0.4572

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