GENERAL INFO

Title: Figure 5. TS-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504723
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: -1450.19862154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7090 1.9541 5.0997 5.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6183 -146.3167 -116.4416 -11.3976 14.1430 -6.2775

JOB |

Energies

Energy Value Units
SCF Done: -1450.19862154 Eh
Zero-point correction 0.334928 Eh
Thermal correction to Energy 0.355333 Eh
Thermal correction to Enthalpy 0.356277 Eh
Thermal correction to Gibbs Free Energy 0.285940 Eh
Sum of electronic and zero-point Energies -1449.863693 Eh
Sum of electronic and thermal Energies -1449.843289 Eh
Sum of electronic and thermal Enthalpies -1449.842345 Eh
Sum of electronic and thermal Free Energies -1449.912682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7089 1.9541 5.0997 5.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6183 -146.3167 -116.4416 -11.3976 14.1430 -6.2775

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