GENERAL INFO

Title: /AB-DB Siderophores - Enterobactin -3 Siderophores - Enterobactin -3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500706
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C30H21FeN3O15
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 4

JOB |

Energies

Energy Value Units
SCF Done: -3712.74519651 Eh

Spin

S^2

S**2 before annihilation = 3.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
1271.3453 -454.9012 -1820.0952 2266.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-112577.0060 -14743.6560 -230278.2476 40146.7685 160578.8660 -57462.5685

JOB |

Energies

Energy Value Units
SCF Done: -3712.74519651 Eh
Zero-point correction 0.495270 Eh
Thermal correction to Energy 0.534876 Eh
Thermal correction to Enthalpy 0.535820 Eh
Thermal correction to Gibbs Free Energy 0.423398 Eh
Sum of electronic and zero-point Energies -3712.249927 Eh
Sum of electronic and thermal Energies -3712.210320 Eh
Sum of electronic and thermal Enthalpies -3712.209376 Eh
Sum of electronic and thermal Free Energies -3712.321799 Eh

Spin

S^2

S**2 before annihilation = 3.7801

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1271.3453 -454.9012 -1820.0952 2266.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-112577.0062 -14743.6557 -230278.2468 40146.7683 160578.8660 -57462.5680

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