GENERAL INFO

Title: 000244212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2S
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: -1547.54973334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6891 5.7696 -0.4174 7.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3594 -110.3033 -124.1727 0.9346 -0.1606 -0.8637

JOB |

Energies

Energy Value Units
SCF Done: -1547.54975721 Eh
Zero-point correction 0.209240 Eh
Thermal correction to Energy 0.226252 Eh
Thermal correction to Enthalpy 0.227196 Eh
Thermal correction to Gibbs Free Energy 0.161976 Eh
Sum of electronic and zero-point Energies -1547.340517 Eh
Sum of electronic and thermal Energies -1547.323505 Eh
Sum of electronic and thermal Enthalpies -1547.322561 Eh
Sum of electronic and thermal Free Energies -1547.387781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7870 -5.7041 0.0018 7.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7906 -110.6042 -124.2274 -4.7019 0.1007 -0.0270

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