GENERAL INFO

Title: 000113449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 O 3 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: -1432.29643095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6232 1.7904 -2.4168 3.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1307 -104.6962 -102.3098 -6.9565 -1.3724 5.2337

JOB |

Energies

Energy Value Units
SCF Done: -1432.29638144 Eh
Zero-point correction 0.183249 Eh
Thermal correction to Energy 0.198512 Eh
Thermal correction to Enthalpy 0.199456 Eh
Thermal correction to Gibbs Free Energy 0.138892 Eh
Sum of electronic and zero-point Energies -1432.113133 Eh
Sum of electronic and thermal Energies -1432.097870 Eh
Sum of electronic and thermal Enthalpies -1432.096926 Eh
Sum of electronic and thermal Free Energies -1432.157490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3540 -2.2047 -2.2330 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2459 -102.1854 -101.2223 -12.1467 0.8948 -5.4280

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