GENERAL INFO

Title: Figure 6, TS-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504734
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: -1489.51155449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1396 3.1224 7.5541 8.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7610 -141.0998 -93.1458 -14.9492 0.1536 19.5633

JOB |

Energies

Energy Value Units
SCF Done: -1489.51155449 Eh
Zero-point correction 0.366532 Eh
Thermal correction to Energy 0.388667 Eh
Thermal correction to Enthalpy 0.389611 Eh
Thermal correction to Gibbs Free Energy 0.314628 Eh
Sum of electronic and zero-point Energies -1489.145022 Eh
Sum of electronic and thermal Energies -1489.122887 Eh
Sum of electronic and thermal Enthalpies -1489.121943 Eh
Sum of electronic and thermal Free Energies -1489.196926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1396 3.1224 7.5541 8.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7610 -141.0998 -93.1457 -14.9492 0.1536 19.5634

Report data Creative Commons License
This HTML file Creative Commons License