GENERAL INFO

Title: 4doublet_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305554
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: -2406.81166105 Eh
Zero-point correction 0.795126 Eh
Thermal correction to Energy 0.840814 Eh
Thermal correction to Enthalpy 0.841758 Eh
Thermal correction to Gibbs Free Energy 0.715876 Eh
Sum of electronic and zero-point Energies -2406.016535 Eh
Sum of electronic and thermal Energies -2405.970847 Eh
Sum of electronic and thermal Enthalpies -2405.969903 Eh
Sum of electronic and thermal Free Energies -2406.095785 Eh

Spin

S^2

S**2 before annihilation = 1.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3129 -0.5695 1.4222 2.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.7242 -282.4495 -312.1410 0.5883 -13.5562 10.1306

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