GENERAL INFO

Title: Figure 7, TS-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504741
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C16H19NO5S
Calculation type: Geometry optimization TS
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: -1450.19411096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 -2.6961 0.9735 3.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7038 -142.4126 -125.6066 12.4838 12.5806 -13.8765

JOB |

Energies

Energy Value Units
SCF Done: -1450.19411096 Eh
Zero-point correction 0.337300 Eh
Thermal correction to Energy 0.358006 Eh
Thermal correction to Enthalpy 0.358950 Eh
Thermal correction to Gibbs Free Energy 0.285504 Eh
Sum of electronic and zero-point Energies -1449.856811 Eh
Sum of electronic and thermal Energies -1449.836105 Eh
Sum of electronic and thermal Enthalpies -1449.835161 Eh
Sum of electronic and thermal Free Energies -1449.908607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 -2.6961 0.9735 3.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7038 -142.4126 -125.6066 12.4838 12.5806 -13.8765

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