GENERAL INFO

Title: Figure 8, TS-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504749
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C11H15NO5S
Calculation type: Geometry optimization TS
Method(s): m062x
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: -1257.26602395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2054 1.6512 7.3800 7.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8541 -124.0671 -73.3569 -8.7315 11.4664 -3.5230

JOB |

Energies

Energy Value Units
SCF Done: -1257.26602395 Eh
Zero-point correction 0.262462 Eh
Thermal correction to Energy 0.277877 Eh
Thermal correction to Enthalpy 0.278822 Eh
Thermal correction to Gibbs Free Energy 0.220697 Eh
Sum of electronic and zero-point Energies -1257.003562 Eh
Sum of electronic and thermal Energies -1256.988147 Eh
Sum of electronic and thermal Enthalpies -1256.987202 Eh
Sum of electronic and thermal Free Energies -1257.045327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2054 1.6512 7.3800 7.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8541 -124.0671 -73.3570 -8.7315 11.4664 -3.5230

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