GENERAL INFO

Title: Figure 6, TS-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504732
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C17H21NO5S
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: -1489.49788387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0909 2.2753 6.3467 6.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0247 -141.6309 -111.7184 -5.9501 11.9149 -0.8607

JOB |

Energies

Energy Value Units
SCF Done: -1489.49788387 Eh
Zero-point correction 0.365201 Eh
Thermal correction to Energy 0.386931 Eh
Thermal correction to Enthalpy 0.387875 Eh
Thermal correction to Gibbs Free Energy 0.312992 Eh
Sum of electronic and zero-point Energies -1489.132683 Eh
Sum of electronic and thermal Energies -1489.110953 Eh
Sum of electronic and thermal Enthalpies -1489.110009 Eh
Sum of electronic and thermal Free Energies -1489.184891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0909 2.2753 6.3467 6.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0246 -141.6310 -111.7185 -5.9501 11.9149 -0.8607

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