GENERAL INFO

Title: 000007369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 2 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: -1239.41379408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9251 -0.0129 -0.1673 6.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1813 -68.9290 -79.8960 -0.0109 -0.5193 0.0581

JOB |

Energies

Energy Value Units
SCF Done: -1239.41381175 Eh
Zero-point correction 0.096610 Eh
Thermal correction to Energy 0.106466 Eh
Thermal correction to Enthalpy 0.107410 Eh
Thermal correction to Gibbs Free Energy 0.059909 Eh
Sum of electronic and zero-point Energies -1239.317202 Eh
Sum of electronic and thermal Energies -1239.307346 Eh
Sum of electronic and thermal Enthalpies -1239.306402 Eh
Sum of electronic and thermal Free Energies -1239.353903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8945 -0.0126 0.6706 6.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2931 -68.9322 -79.8691 -0.0053 0.5436 0.1832

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