GENERAL INFO

Title: Figure 6, Compound 12, Conformer B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504737
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: -1489.51829168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5959 -3.0824 1.6288 5.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4425 -147.9109 -122.5879 9.4698 12.0576 9.7023

JOB |

Energies

Energy Value Units
SCF Done: -1489.51829168 Eh
Zero-point correction 0.367973 Eh
Thermal correction to Energy 0.390002 Eh
Thermal correction to Enthalpy 0.390947 Eh
Thermal correction to Gibbs Free Energy 0.315503 Eh
Sum of electronic and zero-point Energies -1489.150319 Eh
Sum of electronic and thermal Energies -1489.128289 Eh
Sum of electronic and thermal Enthalpies -1489.127345 Eh
Sum of electronic and thermal Free Energies -1489.202789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5959 -3.0824 1.6288 5.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4424 -147.9109 -122.5879 9.4698 12.0576 9.7023

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