GENERAL INFO

Title: /AB-DB Aminoglycosides - Astromicin +4 Aminoglycosides - Astromicin +4 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500126
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C17H39N5O6
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: -1395.85648269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5381 7.7706 7.0001 12.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
93.6786 2.9595 -101.6148 -22.3563 12.1845 1.0226

JOB |

Energies

Energy Value Units
SCF Done: -1395.85648269 Eh
Zero-point correction 0.614644 Eh
Thermal correction to Energy 0.645431 Eh
Thermal correction to Enthalpy 0.646375 Eh
Thermal correction to Gibbs Free Energy 0.554152 Eh
Sum of electronic and zero-point Energies -1395.241839 Eh
Sum of electronic and thermal Energies -1395.211052 Eh
Sum of electronic and thermal Enthalpies -1395.210108 Eh
Sum of electronic and thermal Free Energies -1395.302331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5381 7.7706 7.0001 12.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
93.6785 2.9595 -101.6148 -22.3563 12.1845 1.0226

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