GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_TS0_abbb_cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315419
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C55H58N6O18Rh2S4
Calculation type: Geometry optimization TS
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: -5625.17377061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8308 -6.4681 5.0135 10.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.4608 -546.8415 -504.5103 71.0947 29.1702 5.4568

JOB |

Energies

Energy Value Units
SCF Done: -5625.17377061 Eh
Zero-point correction 1.103235 Eh
Thermal correction to Energy 1.183613 Eh
Thermal correction to Enthalpy 1.184557 Eh
Thermal correction to Gibbs Free Energy 0.980191 Eh
Sum of electronic and zero-point Energies -5624.070536 Eh
Sum of electronic and thermal Energies -5623.990157 Eh
Sum of electronic and thermal Enthalpies -5623.989213 Eh
Sum of electronic and thermal Free Energies -5624.193579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8309 -6.4681 5.0135 10.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.4609 -546.8414 -504.5102 71.0949 29.1703 5.4567

Report data Creative Commons License
This HTML file Creative Commons License