GENERAL INFO

Title: /B3LYP_BS1_optimized_structures b3l_pha_prod1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194297
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C20H42Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2742.36762849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3867 -0.7989 2.1138 4.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6067 -257.7823 -262.1729 -1.0593 7.8591 -1.7030

JOB |

Energies

Energy Value Units
SCF Done: -2742.36762849 Eh
Zero-point correction 0.648891 Eh
Thermal correction to Energy 0.693703 Eh
Thermal correction to Enthalpy 0.694648 Eh
Thermal correction to Gibbs Free Energy 0.575361 Eh
Sum of electronic and zero-point Energies -2741.718738 Eh
Sum of electronic and thermal Energies -2741.673925 Eh
Sum of electronic and thermal Enthalpies -2741.672981 Eh
Sum of electronic and thermal Free Energies -2741.792268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3867 -0.7989 2.1138 4.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6067 -257.7823 -262.1728 -1.0593 7.8591 -1.7030

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