GENERAL INFO

Title: 000027288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 1 S 1
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: -1321.40505021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8167 -0.8416 0.2079 2.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5373 -101.6713 -85.9389 7.3168 -0.0276 1.2629

JOB |

Energies

Energy Value Units
SCF Done: -1321.40505933 Eh
Zero-point correction 0.205096 Eh
Thermal correction to Energy 0.218895 Eh
Thermal correction to Enthalpy 0.219839 Eh
Thermal correction to Gibbs Free Energy 0.161244 Eh
Sum of electronic and zero-point Energies -1321.199963 Eh
Sum of electronic and thermal Energies -1321.186164 Eh
Sum of electronic and thermal Enthalpies -1321.185220 Eh
Sum of electronic and thermal Free Energies -1321.243815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8503 0.7184 0.2156 2.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8908 -98.3204 -89.9089 -5.5902 -3.8071 -7.1123

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