GENERAL INFO

Title: 000162362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1164.40575740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9298 0.3873 -2.2234 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0903 -63.8065 -69.1190 1.1550 5.5432 -3.0656

JOB |

Energies

Energy Value Units
SCF Done: -1164.40574206 Eh
Zero-point correction 0.092779 Eh
Thermal correction to Energy 0.101670 Eh
Thermal correction to Enthalpy 0.102614 Eh
Thermal correction to Gibbs Free Energy 0.056276 Eh
Sum of electronic and zero-point Energies -1164.312963 Eh
Sum of electronic and thermal Energies -1164.304072 Eh
Sum of electronic and thermal Enthalpies -1164.303128 Eh
Sum of electronic and thermal Free Energies -1164.349466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9120 1.3267 -1.8540 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5736 -61.6038 -71.2003 -0.1777 4.7720 0.4202

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