GENERAL INFO

Title: 000275827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19ClO4S
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: -2083.08706211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1076 3.0655 0.9117 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2715 -185.3512 -177.6595 18.4472 18.1493 -11.6266

JOB |

Energies

Energy Value Units
SCF Done: -2083.08715516 Eh
Zero-point correction 0.364552 Eh
Thermal correction to Energy 0.391282 Eh
Thermal correction to Enthalpy 0.392227 Eh
Thermal correction to Gibbs Free Energy 0.305351 Eh
Sum of electronic and zero-point Energies -2082.722603 Eh
Sum of electronic and thermal Energies -2082.695873 Eh
Sum of electronic and thermal Enthalpies -2082.694929 Eh
Sum of electronic and thermal Free Energies -2082.781805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1659 1.9744 2.4668 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5942 -190.8999 -176.0191 -18.8219 -13.3576 -11.5856

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