GENERAL INFO

Title: kasugamycin_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452130
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: -1390.82188269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0766 -1.3890 2.2280 23.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3946 -154.4066 -150.1027 -14.4554 6.1538 3.2224

JOB |

Energies

Energy Value Units
SCF Done: -1390.82188269 Eh
Zero-point correction 0.435000 Eh
Thermal correction to Energy 0.462308 Eh
Thermal correction to Enthalpy 0.463252 Eh
Thermal correction to Gibbs Free Energy 0.377862 Eh
Sum of electronic and zero-point Energies -1390.386883 Eh
Sum of electronic and thermal Energies -1390.359575 Eh
Sum of electronic and thermal Enthalpies -1390.358631 Eh
Sum of electronic and thermal Free Energies -1390.444021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0766 -1.3890 2.2280 23.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3947 -154.4066 -150.1026 -14.4554 6.1537 3.2224

JOB |

Energies

Energy Value Units
SCF Done: -1390.82188269 Eh

Energy Value Units
HF -1390.8218827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0766 -1.3890 2.2280 23.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3946 -154.4066 -150.1027 -14.4554 6.1538 3.2224

JOB |

Energies

Energy Value Units
SCF Done: -1390.82188269 Eh

Energy Value Units
HF -1390.8218827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0766 -1.3890 2.2280 23.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3946 -154.4066 -150.1027 -14.4554 6.1538 3.2224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.90647058 Eh

Energy Value Units
HF -1390.9064706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0780 -1.2739 2.2920 23.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4740 -153.7159 -149.3825 -13.9517 6.5762 3.0002

Report data Creative Commons License
This HTML file Creative Commons License