GENERAL INFO

Title: Figure 8, TS-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504750
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C11H15NO5S
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: -1257.27213432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0754 -5.7830 1.5791 5.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0531 -125.6810 -75.0515 -2.2823 4.5356 -2.0321

JOB |

Energies

Energy Value Units
SCF Done: -1257.27213432 Eh
Zero-point correction 0.264195 Eh
Thermal correction to Energy 0.279748 Eh
Thermal correction to Enthalpy 0.280692 Eh
Thermal correction to Gibbs Free Energy 0.222152 Eh
Sum of electronic and zero-point Energies -1257.007940 Eh
Sum of electronic and thermal Energies -1256.992387 Eh
Sum of electronic and thermal Enthalpies -1256.991442 Eh
Sum of electronic and thermal Free Energies -1257.049982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0754 -5.7830 1.5791 5.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0531 -125.6810 -75.0515 -2.2823 4.5356 -2.0321

Report data Creative Commons License
This HTML file Creative Commons License