GENERAL INFO

Title: 000074042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 1 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: -1241.73842575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0600 -0.9862 -0.6770 6.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9126 -73.5788 -80.8168 -7.2947 -0.9010 1.6200

JOB |

Energies

Energy Value Units
SCF Done: -1241.73845606 Eh
Zero-point correction 0.127139 Eh
Thermal correction to Energy 0.138064 Eh
Thermal correction to Enthalpy 0.139008 Eh
Thermal correction to Gibbs Free Energy 0.088968 Eh
Sum of electronic and zero-point Energies -1241.611317 Eh
Sum of electronic and thermal Energies -1241.600392 Eh
Sum of electronic and thermal Enthalpies -1241.599448 Eh
Sum of electronic and thermal Free Energies -1241.649488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9516 -1.6520 0.0035 6.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4569 -72.3217 -81.1420 -5.3579 0.0100 -0.0284

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