GENERAL INFO

Title: /BP86_BS1_optimized_structures ga_bN_bmodm_prod_dmad_r_scbidi_testallafa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194315
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization TS
Method(s): RBP86
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: -2967.51741705 Eh
Zero-point correction 0.630504 Eh
Thermal correction to Energy 0.681602 Eh
Thermal correction to Enthalpy 0.682546 Eh
Thermal correction to Gibbs Free Energy 0.547019 Eh
Sum of electronic and zero-point Energies -2966.886913 Eh
Sum of electronic and thermal Energies -2966.835815 Eh
Sum of electronic and thermal Enthalpies -2966.834871 Eh
Sum of electronic and thermal Free Energies -2966.970398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6144 1.9794 0.4759 3.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0780 -257.8691 -273.2014 4.2861 -12.4563 6.3807

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