GENERAL INFO

Title: Figure 5, TS-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504722
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: -1450.19956615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7618 -4.2752 -0.3292 5.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6252 -146.5769 -116.9018 -4.3154 1.3368 -7.0043

JOB |

Energies

Energy Value Units
SCF Done: -1450.19956615 Eh
Zero-point correction 0.337101 Eh
Thermal correction to Energy 0.357687 Eh
Thermal correction to Enthalpy 0.358631 Eh
Thermal correction to Gibbs Free Energy 0.286385 Eh
Sum of electronic and zero-point Energies -1449.862465 Eh
Sum of electronic and thermal Energies -1449.841879 Eh
Sum of electronic and thermal Enthalpies -1449.840935 Eh
Sum of electronic and thermal Free Energies -1449.913181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7618 -4.2752 -0.3292 5.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6252 -146.5769 -116.9018 -4.3154 1.3368 -7.0043

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