GENERAL INFO

Title: TS4toa_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305551
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C41H47FeN4OS
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -2406.77099523 Eh
Zero-point correction 0.789112 Eh
Thermal correction to Energy 0.833943 Eh
Thermal correction to Enthalpy 0.834887 Eh
Thermal correction to Gibbs Free Energy 0.711678 Eh
Sum of electronic and zero-point Energies -2405.981883 Eh
Sum of electronic and thermal Energies -2405.937053 Eh
Sum of electronic and thermal Enthalpies -2405.936108 Eh
Sum of electronic and thermal Free Energies -2406.059317 Eh

Spin

S^2

S**2 before annihilation = 1.6218

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3031 -0.5805 1.3238 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5997 -281.4410 -311.6915 -1.9999 18.7635 8.3312

Report data Creative Commons License
This HTML file Creative Commons License