GENERAL INFO

Title: 000222578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClO2S
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: -1549.84297454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4064 2.9895 4.4509 5.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9293 -115.3769 -133.0293 -2.5136 -10.3067 -5.1843

JOB |

Energies

Energy Value Units
SCF Done: -1549.84295161 Eh
Zero-point correction 0.253553 Eh
Thermal correction to Energy 0.271879 Eh
Thermal correction to Enthalpy 0.272823 Eh
Thermal correction to Gibbs Free Energy 0.204903 Eh
Sum of electronic and zero-point Energies -1549.589399 Eh
Sum of electronic and thermal Energies -1549.571073 Eh
Sum of electronic and thermal Enthalpies -1549.570129 Eh
Sum of electronic and thermal Free Energies -1549.638049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4985 2.7219 -4.6101 5.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6409 -114.3178 -133.0230 2.0444 -11.1047 3.8589

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