GENERAL INFO

Title: /TPSSh_BS1_optimized_structures tpssh_pha_ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194305
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization TS
Method(s): RTPSSh
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: -2742.41669696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6476 -0.4158 -2.4993 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7745 -252.1518 -263.5805 1.0252 11.3736 1.7689

JOB |

Energies

Energy Value Units
SCF Done: -2742.41669696 Eh
Zero-point correction 0.644764 Eh
Thermal correction to Energy 0.690012 Eh
Thermal correction to Enthalpy 0.690956 Eh
Thermal correction to Gibbs Free Energy 0.570194 Eh
Sum of electronic and zero-point Energies -2741.771933 Eh
Sum of electronic and thermal Energies -2741.726685 Eh
Sum of electronic and thermal Enthalpies -2741.725741 Eh
Sum of electronic and thermal Free Energies -2741.846503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6476 -0.4158 -2.4993 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7745 -252.1518 -263.5805 1.0252 11.3736 1.7689

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