GENERAL INFO

Title: 000113339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 4 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: -1467.01893313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7193 4.6901 -0.0872 8.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5400 -95.7903 -100.5883 3.7950 -0.8866 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1467.01891983 Eh
Zero-point correction 0.137369 Eh
Thermal correction to Energy 0.152022 Eh
Thermal correction to Enthalpy 0.152967 Eh
Thermal correction to Gibbs Free Energy 0.093417 Eh
Sum of electronic and zero-point Energies -1466.881551 Eh
Sum of electronic and thermal Energies -1466.866897 Eh
Sum of electronic and thermal Enthalpies -1466.865953 Eh
Sum of electronic and thermal Free Energies -1466.925503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8841 4.3964 0.6546 8.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5854 -94.4036 -100.6228 0.8926 -0.3329 -0.2857

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