GENERAL INFO

Title: 000222493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO2S
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: -1396.43441710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5948 -0.0355 -2.1322 5.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3134 -102.1799 -94.3269 0.8029 -8.3020 -1.9936

JOB |

Energies

Energy Value Units
SCF Done: -1396.43434540 Eh
Zero-point correction 0.205918 Eh
Thermal correction to Energy 0.221829 Eh
Thermal correction to Enthalpy 0.222773 Eh
Thermal correction to Gibbs Free Energy 0.161335 Eh
Sum of electronic and zero-point Energies -1396.228427 Eh
Sum of electronic and thermal Energies -1396.212517 Eh
Sum of electronic and thermal Enthalpies -1396.211573 Eh
Sum of electronic and thermal Free Energies -1396.273010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5317 -1.0660 -2.0299 5.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8532 -101.1460 -95.9778 3.2425 6.8072 3.0301

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