GENERAL INFO

Title: /OPTFREQ TS_A53AA_ENDO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/664
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: -1530.99018686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6597 2.8073 2.6326 4.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7327 -176.1126 -157.2759 27.0430 -4.6863 2.3743

JOB |

Energies

Energy Value Units
SCF Done: -1530.99018686 Eh
Zero-point correction 0.416143 Eh
Thermal correction to Energy 0.441893 Eh
Thermal correction to Enthalpy 0.442837 Eh
Thermal correction to Gibbs Free Energy 0.359229 Eh
Sum of electronic and zero-point Energies -1530.574044 Eh
Sum of electronic and thermal Energies -1530.548294 Eh
Sum of electronic and thermal Enthalpies -1530.547349 Eh
Sum of electronic and thermal Free Energies -1530.630957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6597 2.8073 2.6326 4.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7327 -176.1126 -157.2759 27.0429 -4.6863 2.3743

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