GENERAL INFO

Title: /AB-DB Aminocoumarins - Ribostamycin +3 Aminocoumarins - Ribostamycin +3 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500390
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H37N4O10
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 1

JOB |

Energies

Energy Value Units
SCF Done: -1640.92067722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2755 5.6168 -2.4180 8.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9155 -55.6403 -106.6329 -23.8522 28.8930 17.4034

JOB |

Energies

Energy Value Units
SCF Done: -1640.92067722 Eh
Zero-point correction 0.603132 Eh
Thermal correction to Energy 0.634910 Eh
Thermal correction to Enthalpy 0.635854 Eh
Thermal correction to Gibbs Free Energy 0.541951 Eh
Sum of electronic and zero-point Energies -1640.317546 Eh
Sum of electronic and thermal Energies -1640.285767 Eh
Sum of electronic and thermal Enthalpies -1640.284823 Eh
Sum of electronic and thermal Free Energies -1640.378726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2755 5.6168 -2.4180 8.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9155 -55.6403 -106.6329 -23.8522 28.8930 17.4034

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