GENERAL INFO

Title: kasugamycin_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446300
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: -1390.82457077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1470 -1.6114 3.4063 23.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6608 -154.5356 -152.5795 -25.6255 8.4220 6.8288

JOB |

Energies

Energy Value Units
SCF Done: -1390.82457077 Eh
Zero-point correction 0.435446 Eh
Thermal correction to Energy 0.462233 Eh
Thermal correction to Enthalpy 0.463177 Eh
Thermal correction to Gibbs Free Energy 0.378886 Eh
Sum of electronic and zero-point Energies -1390.389125 Eh
Sum of electronic and thermal Energies -1390.362338 Eh
Sum of electronic and thermal Enthalpies -1390.361394 Eh
Sum of electronic and thermal Free Energies -1390.445685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1470 -1.6114 3.4063 23.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6608 -154.5356 -152.5795 -25.6255 8.4220 6.8288

JOB |

Energies

Energy Value Units
SCF Done: -1390.82457077 Eh

Energy Value Units
HF -1390.8245708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1470 -1.6114 3.4063 23.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6608 -154.5356 -152.5795 -25.6255 8.4220 6.8288

JOB |

Energies

Energy Value Units
SCF Done: -1390.82457077 Eh

Energy Value Units
HF -1390.8245708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1470 -1.6114 3.4063 23.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6608 -154.5356 -152.5795 -25.6255 8.4220 6.8288

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.90905529 Eh

Energy Value Units
HF -1390.9090553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1700 -1.5045 3.3982 23.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7753 -153.7230 -151.8535 -24.9928 8.8041 6.6608

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