GENERAL INFO

Title: /AB-DB Aminoglycosides - Sisomicin +4 Aminoglycosides - Sisomicin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500295
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C19H41N5O7
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: -1548.46256873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3947 -4.9269 -3.6892 13.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
173.7478 -56.5408 -108.9860 14.2019 55.2417 -18.4277

JOB |

Energies

Energy Value Units
SCF Done: -1548.46256873 Eh
Zero-point correction 0.653939 Eh
Thermal correction to Energy 0.686267 Eh
Thermal correction to Enthalpy 0.687212 Eh
Thermal correction to Gibbs Free Energy 0.591828 Eh
Sum of electronic and zero-point Energies -1547.808630 Eh
Sum of electronic and thermal Energies -1547.776301 Eh
Sum of electronic and thermal Enthalpies -1547.775357 Eh
Sum of electronic and thermal Free Energies -1547.870740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3947 -4.9269 -3.6892 13.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
173.7478 -56.5407 -108.9860 14.2019 55.2416 -18.4277

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