GENERAL INFO

Title: /OPTFREQ TS_A53AA_EXO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/663
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: -1530.97978042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 -1.6376 -0.5688 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2166 -172.7460 -159.2867 33.9741 4.6464 -5.7795

JOB |

Energies

Energy Value Units
SCF Done: -1530.97978042 Eh
Zero-point correction 0.415469 Eh
Thermal correction to Energy 0.441412 Eh
Thermal correction to Enthalpy 0.442356 Eh
Thermal correction to Gibbs Free Energy 0.356127 Eh
Sum of electronic and zero-point Energies -1530.564312 Eh
Sum of electronic and thermal Energies -1530.538368 Eh
Sum of electronic and thermal Enthalpies -1530.537424 Eh
Sum of electronic and thermal Free Energies -1530.623654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 -1.6376 -0.5688 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2166 -172.7460 -159.2867 33.9742 4.6465 -5.7795

Report data Creative Commons License
This HTML file Creative Commons License