GENERAL INFO

Title: /M06_BS1_optimized_structures ga_m06_dmadprodr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194281
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C18H42Cl3Mo3N6O4S4
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -2965.91065349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 0.7873 0.2759 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7611 -256.0772 -276.6124 9.4774 16.2043 -7.2650

JOB |

Energies

Energy Value Units
SCF Done: -2965.91065349 Eh
Zero-point correction 0.649839 Eh
Thermal correction to Energy 0.698457 Eh
Thermal correction to Enthalpy 0.699401 Eh
Thermal correction to Gibbs Free Energy 0.571696 Eh
Sum of electronic and zero-point Energies -2965.260815 Eh
Sum of electronic and thermal Energies -2965.212197 Eh
Sum of electronic and thermal Enthalpies -2965.211252 Eh
Sum of electronic and thermal Free Energies -2965.338957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 0.7873 0.2759 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7610 -256.0772 -276.6124 9.4773 16.2043 -7.2650

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