GENERAL INFO

Title: /B3LYP_BS1_optimized_structures ga_b3l_dmadtsa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194295
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2967.02551553 Eh
Zero-point correction 0.651274 Eh
Thermal correction to Energy 0.701157 Eh
Thermal correction to Enthalpy 0.702101 Eh
Thermal correction to Gibbs Free Energy 0.569899 Eh
Sum of electronic and zero-point Energies -2966.374242 Eh
Sum of electronic and thermal Energies -2966.324359 Eh
Sum of electronic and thermal Enthalpies -2966.323415 Eh
Sum of electronic and thermal Free Energies -2966.455617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8887 1.7566 -0.0232 3.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2319 -260.5753 -274.9949 2.0619 -12.6854 6.3603

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