GENERAL INFO

Title: kasugamycin_CONF256_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396321
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: -1390.35891993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 4.0466 0.5398 4.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2366 -151.7287 -152.8096 -4.7426 7.5783 5.5341

JOB |

Energies

Energy Value Units
SCF Done: -1390.35891993 Eh
Zero-point correction 0.420234 Eh
Thermal correction to Energy 0.447878 Eh
Thermal correction to Enthalpy 0.448822 Eh
Thermal correction to Gibbs Free Energy 0.361616 Eh
Sum of electronic and zero-point Energies -1389.938686 Eh
Sum of electronic and thermal Energies -1389.911042 Eh
Sum of electronic and thermal Enthalpies -1389.910098 Eh
Sum of electronic and thermal Free Energies -1389.997304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 4.0466 0.5398 4.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2366 -151.7287 -152.8096 -4.7426 7.5783 5.5341

JOB |

Energies

Energy Value Units
SCF Done: -1390.35891993 Eh

Energy Value Units
HF -1390.3589199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 4.0466 0.5398 4.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2366 -151.7287 -152.8096 -4.7426 7.5783 5.5341

JOB |

Energies

Energy Value Units
SCF Done: -1390.35891993 Eh

Energy Value Units
HF -1390.3589199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 4.0466 0.5398 4.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2366 -151.7287 -152.8096 -4.7426 7.5783 5.5341

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.44183706 Eh

Energy Value Units
HF -1390.4418371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9482 3.9681 0.5562 4.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5021 -151.0571 -152.2592 -4.2619 7.3828 5.4198

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