GENERAL INFO

Title: /B3LYP_BS1_optimized_structures b3l_pha_ts1x
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194298
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2742.33476792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7861 -0.7010 -2.5334 4.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.5374 -254.4398 -265.3185 1.8902 10.9358 1.5557

JOB |

Energies

Energy Value Units
SCF Done: -2742.33476792 Eh
Zero-point correction 0.645433 Eh
Thermal correction to Energy 0.690877 Eh
Thermal correction to Enthalpy 0.691821 Eh
Thermal correction to Gibbs Free Energy 0.570583 Eh
Sum of electronic and zero-point Energies -2741.689335 Eh
Sum of electronic and thermal Energies -2741.643891 Eh
Sum of electronic and thermal Enthalpies -2741.642947 Eh
Sum of electronic and thermal Free Energies -2741.764185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7861 -0.7010 -2.5334 4.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.5374 -254.4398 -265.3185 1.8902 10.9358 1.5557

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