GENERAL INFO

Title: /M062X_BS1_optimized_structures m062_pha_prod1f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194277
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2741.22989676 Eh
Zero-point correction 0.655671 Eh
Thermal correction to Energy 0.699210 Eh
Thermal correction to Enthalpy 0.700154 Eh
Thermal correction to Gibbs Free Energy 0.584469 Eh
Sum of electronic and zero-point Energies -2740.574226 Eh
Sum of electronic and thermal Energies -2740.530686 Eh
Sum of electronic and thermal Enthalpies -2740.529742 Eh
Sum of electronic and thermal Free Energies -2740.645428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9373 -1.6713 2.4862 4.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.2299 -260.5144 -265.5805 0.1605 8.5383 -2.8026

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