GENERAL INFO

Title: 000220988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClO2S
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: -1553.42204076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8703 1.0725 2.7103 4.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0801 -124.8483 -135.3408 -2.3089 -9.1952 6.2382

JOB |

Energies

Energy Value Units
SCF Done: -1553.42201557 Eh
Zero-point correction 0.318918 Eh
Thermal correction to Energy 0.340076 Eh
Thermal correction to Enthalpy 0.341020 Eh
Thermal correction to Gibbs Free Energy 0.264575 Eh
Sum of electronic and zero-point Energies -1553.103097 Eh
Sum of electronic and thermal Energies -1553.081940 Eh
Sum of electronic and thermal Enthalpies -1553.080995 Eh
Sum of electronic and thermal Free Energies -1553.157440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1342 1.3305 -2.1476 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8480 -137.8234 -125.4775 -4.2253 3.9640 5.0120

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