GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_cat_aaab
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315429
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C44H48N4O16Rh2S4
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4940.05880149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1240 -5.2654 -0.4551 8.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.3921 -463.4768 -432.8625 70.7459 6.7676 7.2701

JOB |

Energies

Energy Value Units
SCF Done: -4940.05880149 Eh
Zero-point correction 0.911722 Eh
Thermal correction to Energy 0.976538 Eh
Thermal correction to Enthalpy 0.977482 Eh
Thermal correction to Gibbs Free Energy 0.806275 Eh
Sum of electronic and zero-point Energies -4939.147079 Eh
Sum of electronic and thermal Energies -4939.082264 Eh
Sum of electronic and thermal Enthalpies -4939.081319 Eh
Sum of electronic and thermal Free Energies -4939.252526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1240 -5.2654 -0.4551 8.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.3921 -463.4768 -432.8626 70.7460 6.7675 7.2701

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