GENERAL INFO

Title: Figure 5, Compound 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504725
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: -1450.23738075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1086 -0.0715 5.5294 6.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9495 -147.8970 -122.4279 -10.6479 11.4411 -8.6209

JOB |

Energies

Energy Value Units
SCF Done: -1450.23738075 Eh
Zero-point correction 0.338487 Eh
Thermal correction to Energy 0.360110 Eh
Thermal correction to Enthalpy 0.361054 Eh
Thermal correction to Gibbs Free Energy 0.287152 Eh
Sum of electronic and zero-point Energies -1449.898893 Eh
Sum of electronic and thermal Energies -1449.877271 Eh
Sum of electronic and thermal Enthalpies -1449.876327 Eh
Sum of electronic and thermal Free Energies -1449.950229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1086 -0.0715 5.5294 6.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9495 -147.8970 -122.4279 -10.6479 11.4411 -8.6209

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