GENERAL INFO

Title: 000242409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146059
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: -1396.42096907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1966 -4.8272 -1.0965 5.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8574 -120.9012 -99.4467 3.8357 -4.4235 4.6939

JOB |

Energies

Energy Value Units
SCF Done: -1396.42092979 Eh
Zero-point correction 0.207314 Eh
Thermal correction to Energy 0.222211 Eh
Thermal correction to Enthalpy 0.223155 Eh
Thermal correction to Gibbs Free Energy 0.162389 Eh
Sum of electronic and zero-point Energies -1396.213616 Eh
Sum of electronic and thermal Energies -1396.198719 Eh
Sum of electronic and thermal Enthalpies -1396.197774 Eh
Sum of electronic and thermal Free Energies -1396.258541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8746 -4.9282 1.2384 5.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0646 -119.7383 -96.4770 -11.1152 -5.5105 -2.7742

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