GENERAL INFO

Title: 000268156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164619
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: -1473.73108154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7699 -7.0422 3.4649 8.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2959 -122.0714 -108.5461 -2.3055 2.8095 5.7631

JOB |

Energies

Energy Value Units
SCF Done: -1473.73106346 Eh
Zero-point correction 0.244253 Eh
Thermal correction to Energy 0.260052 Eh
Thermal correction to Enthalpy 0.260997 Eh
Thermal correction to Gibbs Free Energy 0.199956 Eh
Sum of electronic and zero-point Energies -1473.486810 Eh
Sum of electronic and thermal Energies -1473.471011 Eh
Sum of electronic and thermal Enthalpies -1473.470067 Eh
Sum of electronic and thermal Free Energies -1473.531107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9261 7.3897 2.5318 8.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2818 -120.8982 -106.8945 -0.5526 -1.8676 -2.9280

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