GENERAL INFO

Title: 000224195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2S
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: -1395.35667767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0469 0.9007 2.3191 3.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4107 -90.5584 -104.4137 -1.2688 -4.3190 -1.5102

JOB |

Energies

Energy Value Units
SCF Done: -1395.35676266 Eh
Zero-point correction 0.189214 Eh
Thermal correction to Energy 0.202174 Eh
Thermal correction to Enthalpy 0.203118 Eh
Thermal correction to Gibbs Free Energy 0.149485 Eh
Sum of electronic and zero-point Energies -1395.167548 Eh
Sum of electronic and thermal Energies -1395.154589 Eh
Sum of electronic and thermal Enthalpies -1395.153645 Eh
Sum of electronic and thermal Free Energies -1395.207277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4130 0.9414 -1.9166 3.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4443 -90.0902 -105.0613 1.6811 -3.3360 1.1558

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