GENERAL INFO

Title: Figure 6, Compound 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504739
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: -1489.54189748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0724 -3.4466 6.7628 7.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6609 -147.6065 -123.3705 5.6942 3.7081 16.3707

JOB |

Energies

Energy Value Units
SCF Done: -1489.54189748 Eh
Zero-point correction 0.365475 Eh
Thermal correction to Energy 0.388541 Eh
Thermal correction to Enthalpy 0.389486 Eh
Thermal correction to Gibbs Free Energy 0.311238 Eh
Sum of electronic and zero-point Energies -1489.176422 Eh
Sum of electronic and thermal Energies -1489.153356 Eh
Sum of electronic and thermal Enthalpies -1489.152412 Eh
Sum of electronic and thermal Free Energies -1489.230659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0724 -3.4466 6.7628 7.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6610 -147.6065 -123.3706 5.6941 3.7081 16.3707

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