GENERAL INFO

Title: 000220444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClO3S
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: -1390.62094354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9301 -5.1622 -0.0001 6.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7817 -89.5827 -99.0715 15.1200 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1390.62093067 Eh
Zero-point correction 0.111882 Eh
Thermal correction to Energy 0.123852 Eh
Thermal correction to Enthalpy 0.124796 Eh
Thermal correction to Gibbs Free Energy 0.073282 Eh
Sum of electronic and zero-point Energies -1390.509049 Eh
Sum of electronic and thermal Energies -1390.497079 Eh
Sum of electronic and thermal Enthalpies -1390.496134 Eh
Sum of electronic and thermal Free Energies -1390.547649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7377 5.3033 -0.0001 6.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2698 -89.7507 -99.0714 11.8571 -0.0003 -0.0003

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