GENERAL INFO

Title: 000083493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1202.47324427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0470 0.0017 -0.8019 4.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0210 -64.2494 -77.8871 0.0069 -4.2990 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -1202.47325582 Eh
Zero-point correction 0.099100 Eh
Thermal correction to Energy 0.108597 Eh
Thermal correction to Enthalpy 0.109541 Eh
Thermal correction to Gibbs Free Energy 0.061462 Eh
Sum of electronic and zero-point Energies -1202.374156 Eh
Sum of electronic and thermal Energies -1202.364659 Eh
Sum of electronic and thermal Enthalpies -1202.363715 Eh
Sum of electronic and thermal Free Energies -1202.411794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0182 0.0029 -0.9353 4.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6923 -64.2495 -78.3422 -0.0040 3.9198 0.0279

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