GENERAL INFO

Title: /OPTFREQ TS_A53AA_ENDO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/665
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: -1530.99199300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 2.8593 2.6929 3.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5201 -180.0812 -157.1603 -21.5349 4.7926 1.9453

JOB |

Energies

Energy Value Units
SCF Done: -1530.99199300 Eh
Zero-point correction 0.416782 Eh
Thermal correction to Energy 0.442150 Eh
Thermal correction to Enthalpy 0.443094 Eh
Thermal correction to Gibbs Free Energy 0.361208 Eh
Sum of electronic and zero-point Energies -1530.575211 Eh
Sum of electronic and thermal Energies -1530.549843 Eh
Sum of electronic and thermal Enthalpies -1530.548899 Eh
Sum of electronic and thermal Free Energies -1530.630785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 2.8593 2.6929 3.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5202 -180.0813 -157.1603 -21.5349 4.7927 1.9453

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