GENERAL INFO

Title: 000242185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O5S
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: -1622.71797477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5993 -0.4687 -3.8696 3.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5970 -166.0613 -180.3702 10.2643 -22.5010 2.0892

JOB |

Energies

Energy Value Units
SCF Done: -1622.71788664 Eh
Zero-point correction 0.363203 Eh
Thermal correction to Energy 0.390421 Eh
Thermal correction to Enthalpy 0.391365 Eh
Thermal correction to Gibbs Free Energy 0.299876 Eh
Sum of electronic and zero-point Energies -1622.354684 Eh
Sum of electronic and thermal Energies -1622.327465 Eh
Sum of electronic and thermal Enthalpies -1622.326521 Eh
Sum of electronic and thermal Free Energies -1622.418011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6377 0.8275 -3.8030 3.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0674 -166.1674 -179.6282 6.1949 22.7398 -1.4959

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