GENERAL INFO

Title: /AB-DB Aminocoumarins - Plazomicin +5 Aminocoumarins - Plazomicin +5 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500594
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C25H53N6O10
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: 5 1

JOB |

Energies

Energy Value Units
SCF Done: -2064.62558939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1538 -6.0768 2.9559 19.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
162.7836 51.2429 -127.6849 94.1977 49.6600 101.7329

JOB |

Energies

Energy Value Units
SCF Done: -2064.62558939 Eh
Zero-point correction 0.852830 Eh
Thermal correction to Energy 0.896293 Eh
Thermal correction to Enthalpy 0.897238 Eh
Thermal correction to Gibbs Free Energy 0.777157 Eh
Sum of electronic and zero-point Energies -2063.772759 Eh
Sum of electronic and thermal Energies -2063.729296 Eh
Sum of electronic and thermal Enthalpies -2063.728352 Eh
Sum of electronic and thermal Free Energies -2063.848432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1538 -6.0768 2.9559 19.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
162.7836 51.2429 -127.6848 94.1978 49.6600 101.7330

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