GENERAL INFO

Title: 000188644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 O 4 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: -1815.59355288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4894 0.6385 -0.2516 0.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1616 -147.7515 -146.5000 -14.9289 13.4157 -3.7411

JOB |

Energies

Energy Value Units
SCF Done: -1815.59356219 Eh
Zero-point correction 0.302970 Eh
Thermal correction to Energy 0.324970 Eh
Thermal correction to Enthalpy 0.325914 Eh
Thermal correction to Gibbs Free Energy 0.248589 Eh
Sum of electronic and zero-point Energies -1815.290592 Eh
Sum of electronic and thermal Energies -1815.268592 Eh
Sum of electronic and thermal Enthalpies -1815.267648 Eh
Sum of electronic and thermal Free Energies -1815.344973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3191 0.7454 -0.2302 0.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4263 -140.4359 -145.2441 -12.3388 9.8126 -7.5413

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