GENERAL INFO

Title: 000123511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1242.91153691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5431 2.0081 1.5133 2.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3632 -85.7356 -80.3132 -10.7895 5.7861 1.1307

JOB |

Energies

Energy Value Units
SCF Done: -1242.91157764 Eh
Zero-point correction 0.149438 Eh
Thermal correction to Energy 0.160822 Eh
Thermal correction to Enthalpy 0.161766 Eh
Thermal correction to Gibbs Free Energy 0.109327 Eh
Sum of electronic and zero-point Energies -1242.762140 Eh
Sum of electronic and thermal Energies -1242.750756 Eh
Sum of electronic and thermal Enthalpies -1242.749812 Eh
Sum of electronic and thermal Free Energies -1242.802251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2781 2.0569 1.6852 2.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0905 -82.6554 -80.0631 -13.4370 4.3951 -0.0765

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