GENERAL INFO

Title: TSatoGquartet_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305557
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C41H47FeN4OS
Calculation type: Single point Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 4

JOB |

Energies

Energy Value Units
SCF Done: -2406.81219556 Eh
Zero-point correction 0.792316 Eh
Thermal correction to Energy 0.837725 Eh
Thermal correction to Enthalpy 0.838669 Eh
Thermal correction to Gibbs Free Energy 0.713366 Eh
Sum of electronic and zero-point Energies -2406.019879 Eh
Sum of electronic and thermal Energies -2405.974471 Eh
Sum of electronic and thermal Enthalpies -2405.973527 Eh
Sum of electronic and thermal Free Energies -2406.098830 Eh

Spin

S^2

S**2 before annihilation = 3.8663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1764 0.6483 -0.9890 1.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.9875 -283.0222 -296.8193 5.7578 -23.0331 4.8828

Report data Creative Commons License
This HTML file Creative Commons License