GENERAL INFO

Title: 000031162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 1 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: -1280.96440911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4862 -0.0751 -0.8998 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8329 -79.4669 -89.2730 -5.0282 -0.6619 -6.3033

JOB |

Energies

Energy Value Units
SCF Done: -1280.96441261 Eh
Zero-point correction 0.157268 Eh
Thermal correction to Energy 0.168287 Eh
Thermal correction to Enthalpy 0.169231 Eh
Thermal correction to Gibbs Free Energy 0.118496 Eh
Sum of electronic and zero-point Energies -1280.807144 Eh
Sum of electronic and thermal Energies -1280.796126 Eh
Sum of electronic and thermal Enthalpies -1280.795182 Eh
Sum of electronic and thermal Free Energies -1280.845916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4462 -0.3227 0.9967 3.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3207 -80.9218 -87.0912 5.5723 -1.1715 7.1133

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