GENERAL INFO

Title: 000028530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 2 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: -1395.38407561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1886 -0.6808 0.2038 2.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3454 -87.3628 -101.5042 2.9166 2.6711 -6.0579

JOB |

Energies

Energy Value Units
SCF Done: -1395.38404520 Eh
Zero-point correction 0.185569 Eh
Thermal correction to Energy 0.200467 Eh
Thermal correction to Enthalpy 0.201411 Eh
Thermal correction to Gibbs Free Energy 0.141869 Eh
Sum of electronic and zero-point Energies -1395.198476 Eh
Sum of electronic and thermal Energies -1395.183578 Eh
Sum of electronic and thermal Enthalpies -1395.182634 Eh
Sum of electronic and thermal Free Energies -1395.242176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1196 -0.7586 0.4770 2.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6230 -89.7655 -99.1621 4.2856 2.1880 -7.5767

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