GENERAL INFO

Title: 000228233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO3S2
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: -1908.78266831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2394 -3.8170 -2.9572 5.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7812 -126.5986 -129.2152 10.3101 -14.7408 -5.4816

JOB |

Energies

Energy Value Units
SCF Done: -1908.78267307 Eh
Zero-point correction 0.239819 Eh
Thermal correction to Energy 0.258902 Eh
Thermal correction to Enthalpy 0.259847 Eh
Thermal correction to Gibbs Free Energy 0.188977 Eh
Sum of electronic and zero-point Energies -1908.542854 Eh
Sum of electronic and thermal Energies -1908.523771 Eh
Sum of electronic and thermal Enthalpies -1908.522827 Eh
Sum of electronic and thermal Free Energies -1908.593696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5947 -3.4423 3.0061 5.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2467 -126.5831 -128.4996 -12.8024 -13.5849 5.6882

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