GENERAL INFO

Title: kasugamycin_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446302
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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: -1390.82453622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2470 -1.6117 -3.1795 23.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8924 -155.2362 -151.7998 25.2454 6.5419 -7.1132

JOB |

Energies

Energy Value Units
SCF Done: -1390.82453622 Eh
Zero-point correction 0.435380 Eh
Thermal correction to Energy 0.462329 Eh
Thermal correction to Enthalpy 0.463273 Eh
Thermal correction to Gibbs Free Energy 0.378083 Eh
Sum of electronic and zero-point Energies -1390.389156 Eh
Sum of electronic and thermal Energies -1390.362208 Eh
Sum of electronic and thermal Enthalpies -1390.361264 Eh
Sum of electronic and thermal Free Energies -1390.446453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2470 -1.6117 -3.1795 23.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8924 -155.2362 -151.7998 25.2454 6.5419 -7.1132

JOB |

Energies

Energy Value Units
SCF Done: -1390.82453622 Eh

Energy Value Units
HF -1390.8245362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2470 -1.6117 -3.1795 23.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8924 -155.2362 -151.7998 25.2454 6.5419 -7.1132

JOB |

Energies

Energy Value Units
SCF Done: -1390.82453622 Eh

Energy Value Units
HF -1390.8245362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2470 -1.6117 -3.1795 23.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8924 -155.2362 -151.7998 25.2454 6.5419 -7.1132

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.90905426 Eh

Energy Value Units
HF -1390.9090543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.2691 -1.5033 -3.1785 23.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9799 -154.4140 -151.0843 24.6254 6.9468 -6.9356

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