GENERAL INFO

Title: 000137810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 3 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: -1391.81578117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3490 -2.3770 2.2656 4.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5174 -92.8752 -91.0042 6.7798 -6.8121 6.6862

JOB |

Energies

Energy Value Units
SCF Done: -1391.81577742 Eh
Zero-point correction 0.130171 Eh
Thermal correction to Energy 0.143994 Eh
Thermal correction to Enthalpy 0.144938 Eh
Thermal correction to Gibbs Free Energy 0.086971 Eh
Sum of electronic and zero-point Energies -1391.685606 Eh
Sum of electronic and thermal Energies -1391.671784 Eh
Sum of electronic and thermal Enthalpies -1391.670840 Eh
Sum of electronic and thermal Free Energies -1391.728807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3641 -0.4945 -3.2357 4.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8676 -85.9799 -96.7686 -1.0071 -10.2681 -3.2851

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