GENERAL INFO

Title: kasugamycin_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396320
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: -1390.35883245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 0.7398 0.1386 0.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5290 -152.0015 -156.1699 -2.5336 -3.3100 3.7123

JOB |

Energies

Energy Value Units
SCF Done: -1390.35883245 Eh
Zero-point correction 0.420576 Eh
Thermal correction to Energy 0.448046 Eh
Thermal correction to Enthalpy 0.448990 Eh
Thermal correction to Gibbs Free Energy 0.362521 Eh
Sum of electronic and zero-point Energies -1389.938256 Eh
Sum of electronic and thermal Energies -1389.910786 Eh
Sum of electronic and thermal Enthalpies -1389.909842 Eh
Sum of electronic and thermal Free Energies -1389.996312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 0.7398 0.1386 0.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5290 -152.0015 -156.1699 -2.5336 -3.3100 3.7123

JOB |

Energies

Energy Value Units
SCF Done: -1390.35883245 Eh

Energy Value Units
HF -1390.3588324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 0.7398 0.1386 0.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5290 -152.0015 -156.1699 -2.5336 -3.3100 3.7123

JOB |

Energies

Energy Value Units
SCF Done: -1390.35883245 Eh

Energy Value Units
HF -1390.3588324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 0.7398 0.1386 0.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5290 -152.0015 -156.1699 -2.5336 -3.3100 3.7123

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.44180401 Eh

Energy Value Units
HF -1390.441804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 0.7600 0.1892 0.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3878 -151.3677 -155.5186 -2.2654 -2.8827 3.6045

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