GENERAL INFO

Title: 000107500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1316.70239149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2844 -0.6129 -0.6623 8.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1369 -82.1951 -91.1683 -0.6976 -1.5431 5.2279

JOB |

Energies

Energy Value Units
SCF Done: -1316.70232459 Eh
Zero-point correction 0.129417 Eh
Thermal correction to Energy 0.141567 Eh
Thermal correction to Enthalpy 0.142512 Eh
Thermal correction to Gibbs Free Energy 0.088724 Eh
Sum of electronic and zero-point Energies -1316.572908 Eh
Sum of electronic and thermal Energies -1316.560757 Eh
Sum of electronic and thermal Enthalpies -1316.559813 Eh
Sum of electronic and thermal Free Energies -1316.613600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2953 -0.7672 0.2176 8.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5986 -82.7922 -90.4864 0.6143 -0.2713 -5.6713

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