GENERAL INFO

Title: streptomycin_CONF315_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452156
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C21H40N7O12
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

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Energies

Energy Value Units
SCF Done: -2110.94638209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8567 5.1164 3.1063 7.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1579 -197.4651 -237.7721 -0.6973 -4.8790 17.5483

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Energies

Energy Value Units
SCF Done: -2110.94638209 Eh
Zero-point correction 0.670569 Eh
Thermal correction to Energy 0.712642 Eh
Thermal correction to Enthalpy 0.713586 Eh
Thermal correction to Gibbs Free Energy 0.596883 Eh
Sum of electronic and zero-point Energies -2110.275813 Eh
Sum of electronic and thermal Energies -2110.233740 Eh
Sum of electronic and thermal Enthalpies -2110.232796 Eh
Sum of electronic and thermal Free Energies -2110.349500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8567 5.1164 3.1063 7.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1579 -197.4651 -237.7721 -0.6973 -4.8790 17.5483

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Energies

Energy Value Units
SCF Done: -2110.94638209 Eh

Energy Value Units
HF -2110.9463821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8567 5.1164 3.1063 7.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1579 -197.4651 -237.7721 -0.6973 -4.8790 17.5483

JOB |

Energies

Energy Value Units
SCF Done: -2110.94638209 Eh

Energy Value Units
HF -2110.9463821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8567 5.1164 3.1063 7.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1579 -197.4651 -237.7721 -0.6973 -4.8790 17.5483

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2111.07420289 Eh

Energy Value Units
HF -2111.0742029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0005 5.3008 3.0979 7.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9943 -196.3166 -236.6625 -0.8703 -5.5678 17.6417

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