GENERAL INFO

Title: 000282135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2S
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: -1473.68875503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6467 -0.0754 -0.1340 7.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1875 -109.0800 -105.0310 0.0949 4.1939 2.0906

JOB |

Energies

Energy Value Units
SCF Done: -1473.68868857 Eh
Zero-point correction 0.243812 Eh
Thermal correction to Energy 0.258682 Eh
Thermal correction to Enthalpy 0.259626 Eh
Thermal correction to Gibbs Free Energy 0.203176 Eh
Sum of electronic and zero-point Energies -1473.444877 Eh
Sum of electronic and thermal Energies -1473.430006 Eh
Sum of electronic and thermal Enthalpies -1473.429062 Eh
Sum of electronic and thermal Free Energies -1473.485513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6101 -0.5562 0.5131 7.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1005 -109.8692 -105.6952 -4.8574 5.8306 -1.2101

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