GENERAL INFO

Title: 000298614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClOS
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: -1242.89996195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 4.0287 -0.8293 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5688 -80.6476 -80.5329 -2.8512 0.2312 -0.3035

JOB |

Energies

Energy Value Units
SCF Done: -1242.89996889 Eh
Zero-point correction 0.148102 Eh
Thermal correction to Energy 0.160017 Eh
Thermal correction to Enthalpy 0.160962 Eh
Thermal correction to Gibbs Free Energy 0.107780 Eh
Sum of electronic and zero-point Energies -1242.751867 Eh
Sum of electronic and thermal Energies -1242.739952 Eh
Sum of electronic and thermal Enthalpies -1242.739007 Eh
Sum of electronic and thermal Free Energies -1242.792189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3897 4.0737 -0.4647 4.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9836 -80.0099 -80.5425 -4.5186 0.1851 -0.5313

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