GENERAL INFO

Title: /wB97XD_BS1_optimized_structures ga_W_dmadtsa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194247
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -2966.62128452 Eh
Zero-point correction 0.661564 Eh
Thermal correction to Energy 0.709614 Eh
Thermal correction to Enthalpy 0.710558 Eh
Thermal correction to Gibbs Free Energy 0.583662 Eh
Sum of electronic and zero-point Energies -2965.959720 Eh
Sum of electronic and thermal Energies -2965.911671 Eh
Sum of electronic and thermal Enthalpies -2965.910727 Eh
Sum of electronic and thermal Free Energies -2966.037623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6744 2.4580 0.7097 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5350 -262.0101 -272.0234 5.5228 -12.4558 6.6884

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