GENERAL INFO

Title: /TPSSh_BS1_optimized_structures ga_tpssh_dmadtsa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194302
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2967.09930923 Eh
Zero-point correction 0.650463 Eh
Thermal correction to Energy 0.700287 Eh
Thermal correction to Enthalpy 0.701231 Eh
Thermal correction to Gibbs Free Energy 0.569150 Eh
Sum of electronic and zero-point Energies -2966.448846 Eh
Sum of electronic and thermal Energies -2966.399023 Eh
Sum of electronic and thermal Enthalpies -2966.398078 Eh
Sum of electronic and thermal Free Energies -2966.530159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7373 1.9626 0.5086 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2403 -258.0432 -272.4188 4.0356 -13.0263 6.3021

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