GENERAL INFO

Title: kasugamycin_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396322
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H25N3O9
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: 0 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: -1390.36159635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4827 1.2635 2.3419 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5295 -154.5083 -156.7214 -5.1351 4.6563 9.3620

JOB |

Energies

Energy Value Units
SCF Done: -1390.36159635 Eh
Zero-point correction 0.420886 Eh
Thermal correction to Energy 0.448022 Eh
Thermal correction to Enthalpy 0.448967 Eh
Thermal correction to Gibbs Free Energy 0.363739 Eh
Sum of electronic and zero-point Energies -1389.940711 Eh
Sum of electronic and thermal Energies -1389.913574 Eh
Sum of electronic and thermal Enthalpies -1389.912630 Eh
Sum of electronic and thermal Free Energies -1389.997857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4827 1.2635 2.3419 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5295 -154.5083 -156.7214 -5.1351 4.6563 9.3620

JOB |

Energies

Energy Value Units
SCF Done: -1390.36159635 Eh

Energy Value Units
HF -1390.3615963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4827 1.2635 2.3419 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5295 -154.5083 -156.7214 -5.1351 4.6563 9.3620

JOB |

Energies

Energy Value Units
SCF Done: -1390.36159635 Eh

Energy Value Units
HF -1390.3615963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4827 1.2635 2.3419 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5295 -154.5083 -156.7214 -5.1351 4.6563 9.3620

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.44451485 Eh

Energy Value Units
HF -1390.4445148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4232 1.3136 2.2685 2.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5814 -153.7588 -156.0564 -4.5822 4.7662 9.2660

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