GENERAL INFO

Title: 000219955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO3S
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: -1545.26423887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0619 0.8716 -2.3280 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4496 -105.0901 -123.8655 -1.3976 3.8024 8.2898

JOB |

Energies

Energy Value Units
SCF Done: -1545.26425126 Eh
Zero-point correction 0.177857 Eh
Thermal correction to Energy 0.193991 Eh
Thermal correction to Enthalpy 0.194935 Eh
Thermal correction to Gibbs Free Energy 0.129297 Eh
Sum of electronic and zero-point Energies -1545.086394 Eh
Sum of electronic and thermal Energies -1545.070260 Eh
Sum of electronic and thermal Enthalpies -1545.069316 Eh
Sum of electronic and thermal Free Energies -1545.134955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0709 -0.1279 -2.4825 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0295 -102.0037 -126.1974 0.3946 6.7546 -1.1086

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