GENERAL INFO

Title: kasugamycin_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396318
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: -1390.35926194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3082 3.0543 0.5752 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7140 -143.8212 -160.8653 1.6696 0.5124 6.8648

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Energies

Energy Value Units
SCF Done: -1390.35926194 Eh
Zero-point correction 0.420110 Eh
Thermal correction to Energy 0.446583 Eh
Thermal correction to Enthalpy 0.447527 Eh
Thermal correction to Gibbs Free Energy 0.364077 Eh
Sum of electronic and zero-point Energies -1389.939152 Eh
Sum of electronic and thermal Energies -1389.912679 Eh
Sum of electronic and thermal Enthalpies -1389.911735 Eh
Sum of electronic and thermal Free Energies -1389.995185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3082 3.0543 0.5752 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7140 -143.8212 -160.8653 1.6696 0.5124 6.8648

JOB |

Energies

Energy Value Units
SCF Done: -1390.35926194 Eh

Energy Value Units
HF -1390.3592619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3082 3.0543 0.5752 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7140 -143.8212 -160.8653 1.6696 0.5124 6.8648

JOB |

Energies

Energy Value Units
SCF Done: -1390.35926194 Eh

Energy Value Units
HF -1390.3592619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3082 3.0543 0.5752 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7140 -143.8212 -160.8653 1.6696 0.5124 6.8648

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.44219403 Eh

Energy Value Units
HF -1390.442194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2184 3.0334 0.5869 3.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8853 -143.5825 -159.9485 1.8879 0.8333 6.8927

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