GENERAL INFO

Title: /M11_BS1_optimized_structures ga_m11_dmadprodr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194260
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization Minimum
Method(s): RM11
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: -2965.68531764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5225 0.8433 -1.1212 2.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0837 -261.9213 -279.2793 12.7245 16.4549 -9.0269

JOB |

Energies

Energy Value Units
SCF Done: -2965.68531764 Eh
Zero-point correction 0.656918 Eh
Thermal correction to Energy 0.704647 Eh
Thermal correction to Enthalpy 0.705591 Eh
Thermal correction to Gibbs Free Energy 0.580135 Eh
Sum of electronic and zero-point Energies -2965.028400 Eh
Sum of electronic and thermal Energies -2964.980671 Eh
Sum of electronic and thermal Enthalpies -2964.979727 Eh
Sum of electronic and thermal Free Energies -2965.105182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5225 0.8433 -1.1212 2.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.0837 -261.9213 -279.2793 12.7245 16.4549 -9.0269

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