GENERAL INFO

Title: 000253250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO5S
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: -1890.72999388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5284 2.5931 1.7297 9.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3845 -142.8484 -152.1563 12.7981 3.1906 -2.3328

JOB |

Energies

Energy Value Units
SCF Done: -1890.72998207 Eh
Zero-point correction 0.304133 Eh
Thermal correction to Energy 0.327900 Eh
Thermal correction to Enthalpy 0.328844 Eh
Thermal correction to Gibbs Free Energy 0.250824 Eh
Sum of electronic and zero-point Energies -1890.425849 Eh
Sum of electronic and thermal Energies -1890.402082 Eh
Sum of electronic and thermal Enthalpies -1890.401138 Eh
Sum of electronic and thermal Free Energies -1890.479158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7415 -2.0527 -1.3458 9.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3778 -141.9166 -151.8625 -13.2421 -2.9754 -2.0192

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