GENERAL INFO

Title: 000021703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14139
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: -1316.67273783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1982 0.7445 4.7431 4.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8677 -81.4542 -88.8949 -4.4824 -15.2056 -1.6231

JOB |

Energies

Energy Value Units
SCF Done: -1316.67275564 Eh
Zero-point correction 0.127587 Eh
Thermal correction to Energy 0.139774 Eh
Thermal correction to Enthalpy 0.140719 Eh
Thermal correction to Gibbs Free Energy 0.088107 Eh
Sum of electronic and zero-point Energies -1316.545169 Eh
Sum of electronic and thermal Energies -1316.532981 Eh
Sum of electronic and thermal Enthalpies -1316.532037 Eh
Sum of electronic and thermal Free Energies -1316.584649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4984 -2.3447 4.0921 4.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4854 -81.8657 -86.0754 -9.5986 13.2057 2.2910

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