GENERAL INFO

Title: Figure 7, Compound 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504747
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C16H19NO5S
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: -1450.25970509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0229 6.4382 -2.4987 7.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3329 -115.4769 -144.8040 13.4445 22.4921 14.3032

JOB |

Energies

Energy Value Units
SCF Done: -1450.25970509 Eh
Zero-point correction 0.337465 Eh
Thermal correction to Energy 0.359516 Eh
Thermal correction to Enthalpy 0.360460 Eh
Thermal correction to Gibbs Free Energy 0.285836 Eh
Sum of electronic and zero-point Energies -1449.922240 Eh
Sum of electronic and thermal Energies -1449.900189 Eh
Sum of electronic and thermal Enthalpies -1449.899245 Eh
Sum of electronic and thermal Free Energies -1449.973870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0229 6.4382 -2.4987 7.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3330 -115.4769 -144.8040 13.4445 22.4921 14.3032

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