GENERAL INFO

Title: Figure 7, TS-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504740
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: -1450.19577887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2257 0.3284 8.0711 8.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3723 -153.8436 -113.3964 -13.8753 18.6069 -6.3950

JOB |

Energies

Energy Value Units
SCF Done: -1450.19577887 Eh
Zero-point correction 0.337534 Eh
Thermal correction to Energy 0.358447 Eh
Thermal correction to Enthalpy 0.359391 Eh
Thermal correction to Gibbs Free Energy 0.287493 Eh
Sum of electronic and zero-point Energies -1449.858245 Eh
Sum of electronic and thermal Energies -1449.837332 Eh
Sum of electronic and thermal Enthalpies -1449.836388 Eh
Sum of electronic and thermal Free Energies -1449.908286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2257 0.3284 8.0711 8.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3723 -153.8436 -113.3964 -13.8753 18.6069 -6.3950

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