GENERAL INFO

Title: /OPTFREQ TS_A53AA_EXO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/662
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 20 H 25 N 1 O 4 S 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1530.98246498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6535 5.0838 0.9458 6.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8997 -163.9139 -166.1935 14.7035 -17.2334 0.9892

JOB |

Energies

Energy Value Units
SCF Done: -1530.98246498 Eh
Zero-point correction 0.415359 Eh
Thermal correction to Energy 0.441425 Eh
Thermal correction to Enthalpy 0.442369 Eh
Thermal correction to Gibbs Free Energy 0.355089 Eh
Sum of electronic and zero-point Energies -1530.567106 Eh
Sum of electronic and thermal Energies -1530.541040 Eh
Sum of electronic and thermal Enthalpies -1530.540096 Eh
Sum of electronic and thermal Free Energies -1530.627376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6535 5.0838 0.9458 6.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8997 -163.9138 -166.1934 14.7036 -17.2334 0.9892

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