GENERAL INFO

Title: TS_GH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304906
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C112H95F14N3O8P2S2
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -7963.58772664 Eh
Zero-point correction 1.832850 Eh
Thermal correction to Energy 1.958495 Eh
Thermal correction to Enthalpy 1.959440 Eh
Thermal correction to Gibbs Free Energy 1.668982 Eh
Sum of electronic and zero-point Energies -7961.754877 Eh
Sum of electronic and thermal Energies -7961.629231 Eh
Sum of electronic and thermal Enthalpies -7961.628287 Eh
Sum of electronic and thermal Free Energies -7961.918745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0168 10.6945 2.6492 11.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-795.9701 -711.4461 -864.5842 -22.8841 23.3795 23.7646

Report data Creative Commons License
This HTML file Creative Commons License