GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_cat_aabb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315430
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: -4940.05145099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4028 -6.4225 -0.7734 7.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.7557 -484.3436 -416.3044 -44.6986 17.1664 -6.5696

JOB |

Energies

Energy Value Units
SCF Done: -4940.05145099 Eh
Zero-point correction 0.911354 Eh
Thermal correction to Energy 0.976110 Eh
Thermal correction to Enthalpy 0.977054 Eh
Thermal correction to Gibbs Free Energy 0.806286 Eh
Sum of electronic and zero-point Energies -4939.140097 Eh
Sum of electronic and thermal Energies -4939.075341 Eh
Sum of electronic and thermal Enthalpies -4939.074397 Eh
Sum of electronic and thermal Free Energies -4939.245165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4028 -6.4225 -0.7734 7.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-449.7555 -484.3434 -416.3044 -44.6986 17.1664 -6.5695

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