GENERAL INFO

Title: kasugamycin_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452126
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H26N3O9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1390.82457047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1407 -1.6166 3.4114 23.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6245 -154.5321 -152.5582 -25.5863 8.3672 6.7914

JOB |

Energies

Energy Value Units
SCF Done: -1390.82457047 Eh
Zero-point correction 0.435468 Eh
Thermal correction to Energy 0.462248 Eh
Thermal correction to Enthalpy 0.463192 Eh
Thermal correction to Gibbs Free Energy 0.378915 Eh
Sum of electronic and zero-point Energies -1390.389102 Eh
Sum of electronic and thermal Energies -1390.362322 Eh
Sum of electronic and thermal Enthalpies -1390.361378 Eh
Sum of electronic and thermal Free Energies -1390.445655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1407 -1.6166 3.4114 23.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6246 -154.5321 -152.5582 -25.5863 8.3672 6.7914

JOB |

Energies

Energy Value Units
SCF Done: -1390.82457047 Eh

Energy Value Units
HF -1390.8245705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1407 -1.6166 3.4114 23.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6245 -154.5321 -152.5582 -25.5863 8.3673 6.7914

JOB |

Energies

Energy Value Units
SCF Done: -1390.82457047 Eh

Energy Value Units
HF -1390.8245705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1407 -1.6166 3.4114 23.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6245 -154.5321 -152.5582 -25.5863 8.3673 6.7914

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1390.90905472 Eh

Energy Value Units
HF -1390.9090547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1638 -1.5097 3.4032 23.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7416 -153.7197 -151.8324 -24.9560 8.7516 6.6244

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