GENERAL INFO

Title: /AB-DB Aminocoumarins - Ribostamycin +4 Aminocoumarins - Ribostamycin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500596
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H38N4O10
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: 4 1

JOB |

Energies

Energy Value Units
SCF Done: -1641.35231828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0647 4.5767 -11.5077 12.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2303 -37.1599 -80.2525 -19.3611 42.5742 24.2625

JOB |

Energies

Energy Value Units
SCF Done: -1641.35231828 Eh
Zero-point correction 0.621011 Eh
Thermal correction to Energy 0.652683 Eh
Thermal correction to Enthalpy 0.653627 Eh
Thermal correction to Gibbs Free Energy 0.561001 Eh
Sum of electronic and zero-point Energies -1640.731307 Eh
Sum of electronic and thermal Energies -1640.699635 Eh
Sum of electronic and thermal Enthalpies -1640.698691 Eh
Sum of electronic and thermal Free Energies -1640.791318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0647 4.5767 -11.5077 12.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2303 -37.1599 -80.2525 -19.3610 42.5742 24.2625

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