GENERAL INFO

Title: /M062X_BS1_optimized_structures m062_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194280
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C12H36Cl3Mo3N6S4
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -2432.93926043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0082 3.9478 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2460 -210.2711 -246.0390 -0.0304 0.0029 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -2432.93926043 Eh
Zero-point correction 0.541010 Eh
Thermal correction to Energy 0.578044 Eh
Thermal correction to Enthalpy 0.578988 Eh
Thermal correction to Gibbs Free Energy 0.477549 Eh
Sum of electronic and zero-point Energies -2432.398250 Eh
Sum of electronic and thermal Energies -2432.361216 Eh
Sum of electronic and thermal Enthalpies -2432.360272 Eh
Sum of electronic and thermal Free Energies -2432.461712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0082 3.9478 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2460 -210.2711 -246.0390 -0.0305 0.0028 0.0197

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