GENERAL INFO

Title: 000117830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90394
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: -1467.00637435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9191 7.8300 -1.1967 8.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3067 -103.6256 -101.2054 3.4884 -1.5669 0.4697

JOB |

Energies

Energy Value Units
SCF Done: -1467.00627633 Eh
Zero-point correction 0.137260 Eh
Thermal correction to Energy 0.151867 Eh
Thermal correction to Enthalpy 0.152811 Eh
Thermal correction to Gibbs Free Energy 0.093748 Eh
Sum of electronic and zero-point Energies -1466.869016 Eh
Sum of electronic and thermal Energies -1466.854410 Eh
Sum of electronic and thermal Enthalpies -1466.853466 Eh
Sum of electronic and thermal Free Energies -1466.912528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3412 5.0458 0.8696 8.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6534 -82.9708 -101.0216 -8.0676 -0.6915 1.6537

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