GENERAL INFO

Title: Figure 6, TS-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504733
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: -1489.50103485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8115 -4.1527 1.7910 5.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9656 -154.5699 -116.5191 -2.9238 0.6559 -3.1391

JOB |

Energies

Energy Value Units
SCF Done: -1489.50103485 Eh
Zero-point correction 0.365653 Eh
Thermal correction to Energy 0.387419 Eh
Thermal correction to Enthalpy 0.388363 Eh
Thermal correction to Gibbs Free Energy 0.313751 Eh
Sum of electronic and zero-point Energies -1489.135382 Eh
Sum of electronic and thermal Energies -1489.113616 Eh
Sum of electronic and thermal Enthalpies -1489.112672 Eh
Sum of electronic and thermal Free Energies -1489.187284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8115 -4.1527 1.7910 5.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9656 -154.5700 -116.5192 -2.9238 0.6559 -3.1391

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