GENERAL INFO

Title: /M06L_BS1_optimized_structures ga_m06l_dmadtsarr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194289
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization TS
Method(s): RM06L
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: -2966.95081031 Eh
Zero-point correction 0.649742 Eh
Thermal correction to Energy 0.698968 Eh
Thermal correction to Enthalpy 0.699912 Eh
Thermal correction to Gibbs Free Energy 0.570464 Eh
Sum of electronic and zero-point Energies -2966.301069 Eh
Sum of electronic and thermal Energies -2966.251843 Eh
Sum of electronic and thermal Enthalpies -2966.250899 Eh
Sum of electronic and thermal Free Energies -2966.380346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7411 2.4843 1.0745 3.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.7424 -264.4324 -270.3185 7.3703 -10.7817 7.0764

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