GENERAL INFO

Title: 000268161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164620
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: -1473.73798267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7999 -1.9099 2.5621 4.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6850 -107.0370 -126.4183 3.9276 5.3521 3.1256

JOB |

Energies

Energy Value Units
SCF Done: -1473.73800693 Eh
Zero-point correction 0.242319 Eh
Thermal correction to Energy 0.259143 Eh
Thermal correction to Enthalpy 0.260087 Eh
Thermal correction to Gibbs Free Energy 0.194905 Eh
Sum of electronic and zero-point Energies -1473.495688 Eh
Sum of electronic and thermal Energies -1473.478864 Eh
Sum of electronic and thermal Enthalpies -1473.477920 Eh
Sum of electronic and thermal Free Energies -1473.543102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2814 2.0566 -3.1068 4.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7149 -122.1751 -112.3946 -9.6319 1.4564 7.9167

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