GENERAL INFO

Title: Figure 6, Compound 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504735
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C17H21NO5S
Calculation type: Geometry optimization Minimum
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1489.52747189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4850 4.6896 2.5885 6.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3597 -134.7878 -121.1981 -18.2269 -6.5207 16.1615

JOB |

Energies

Energy Value Units
SCF Done: -1489.52747189 Eh
Zero-point correction 0.365946 Eh
Thermal correction to Energy 0.389566 Eh
Thermal correction to Enthalpy 0.390510 Eh
Thermal correction to Gibbs Free Energy 0.311347 Eh
Sum of electronic and zero-point Energies -1489.161526 Eh
Sum of electronic and thermal Energies -1489.137906 Eh
Sum of electronic and thermal Enthalpies -1489.136962 Eh
Sum of electronic and thermal Free Energies -1489.216124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4850 4.6896 2.5885 6.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3597 -134.7878 -121.1981 -18.2269 -6.5207 16.1615

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