GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_cat_abab
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315431
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: -4940.04758509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1924 4.6744 6.3713 8.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.6860 -415.9171 -446.6398 -22.4566 45.9739 -8.8385

JOB |

Energies

Energy Value Units
SCF Done: -4940.04758509 Eh
Zero-point correction 0.911188 Eh
Thermal correction to Energy 0.976063 Eh
Thermal correction to Enthalpy 0.977008 Eh
Thermal correction to Gibbs Free Energy 0.803950 Eh
Sum of electronic and zero-point Energies -4939.136397 Eh
Sum of electronic and thermal Energies -4939.071522 Eh
Sum of electronic and thermal Enthalpies -4939.070577 Eh
Sum of electronic and thermal Free Energies -4939.243636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1924 4.6744 6.3713 8.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-439.6860 -415.9172 -446.6398 -22.4566 45.9739 -8.8385

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