GENERAL INFO

Title: Figure 5, Compound 9, Conformer B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504727
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: -1450.20561790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8678 -0.2218 0.1931 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1513 -140.9076 -117.2450 -0.3808 4.1927 -0.2185

JOB |

Energies

Energy Value Units
SCF Done: -1450.20561790 Eh
Zero-point correction 0.338882 Eh
Thermal correction to Energy 0.360001 Eh
Thermal correction to Enthalpy 0.360945 Eh
Thermal correction to Gibbs Free Energy 0.286836 Eh
Sum of electronic and zero-point Energies -1449.866736 Eh
Sum of electronic and thermal Energies -1449.845617 Eh
Sum of electronic and thermal Enthalpies -1449.844673 Eh
Sum of electronic and thermal Free Energies -1449.918782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8678 -0.2218 0.1931 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1513 -140.9076 -117.2450 -0.3808 4.1926 -0.2185

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