GENERAL INFO

Title: Figure 5, Compound 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504729
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: -1450.22129926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2493 0.0371 7.9685 8.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7636 -124.9831 -116.5941 -11.9790 10.5707 2.0167

JOB |

Energies

Energy Value Units
SCF Done: -1450.22129926 Eh
Zero-point correction 0.340298 Eh
Thermal correction to Energy 0.361262 Eh
Thermal correction to Enthalpy 0.362206 Eh
Thermal correction to Gibbs Free Energy 0.288026 Eh
Sum of electronic and zero-point Energies -1449.881001 Eh
Sum of electronic and thermal Energies -1449.860038 Eh
Sum of electronic and thermal Enthalpies -1449.859093 Eh
Sum of electronic and thermal Free Energies -1449.933273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2493 0.0371 7.9685 8.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7636 -124.9831 -116.5941 -11.9790 10.5707 2.0167

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