GENERAL INFO

Title: 000055471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37076
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: -1316.87284347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5431 -1.1602 -2.0302 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5993 -79.3897 -87.2914 5.3403 10.2413 -6.7870

JOB |

Energies

Energy Value Units
SCF Done: -1316.87284777 Eh
Zero-point correction 0.130554 Eh
Thermal correction to Energy 0.142678 Eh
Thermal correction to Enthalpy 0.143622 Eh
Thermal correction to Gibbs Free Energy 0.084574 Eh
Sum of electronic and zero-point Energies -1316.742294 Eh
Sum of electronic and thermal Energies -1316.730170 Eh
Sum of electronic and thermal Enthalpies -1316.729226 Eh
Sum of electronic and thermal Free Energies -1316.788274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4131 2.3175 -0.4707 2.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7279 -89.2092 -76.1526 -12.0173 2.1327 3.0485

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