GENERAL INFO

Title: 000239396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2S
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: -1513.13737842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1669 0.5173 0.1881 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4350 -115.2465 -111.9559 -14.6414 -4.9522 -4.9920

JOB |

Energies

Energy Value Units
SCF Done: -1513.13734210 Eh
Zero-point correction 0.270708 Eh
Thermal correction to Energy 0.289240 Eh
Thermal correction to Enthalpy 0.290185 Eh
Thermal correction to Gibbs Free Energy 0.218177 Eh
Sum of electronic and zero-point Energies -1512.866634 Eh
Sum of electronic and thermal Energies -1512.848102 Eh
Sum of electronic and thermal Enthalpies -1512.847158 Eh
Sum of electronic and thermal Free Energies -1512.919166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1760 0.5162 -0.0310 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4319 -118.5668 -109.2133 16.0086 0.6554 2.7365

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