GENERAL INFO

Title: streptomycin_CONF338_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452159
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: -2110.94598440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1059 6.3124 5.1974 9.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7122 -195.7579 -243.5685 -11.2566 -22.5483 17.1019

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Energies

Energy Value Units
SCF Done: -2110.94598440 Eh
Zero-point correction 0.670669 Eh
Thermal correction to Energy 0.712717 Eh
Thermal correction to Enthalpy 0.713661 Eh
Thermal correction to Gibbs Free Energy 0.597229 Eh
Sum of electronic and zero-point Energies -2110.275315 Eh
Sum of electronic and thermal Energies -2110.233268 Eh
Sum of electronic and thermal Enthalpies -2110.232323 Eh
Sum of electronic and thermal Free Energies -2110.348756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1059 6.3124 5.1974 9.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7122 -195.7579 -243.5685 -11.2566 -22.5483 17.1019

JOB |

Energies

Energy Value Units
SCF Done: -2110.94598440 Eh

Energy Value Units
HF -2110.9459844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1059 6.3124 5.1974 9.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7122 -195.7579 -243.5685 -11.2566 -22.5483 17.1019

JOB |

Energies

Energy Value Units
SCF Done: -2110.94598440 Eh

Energy Value Units
HF -2110.9459844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1059 6.3124 5.1974 9.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7122 -195.7579 -243.5685 -11.2566 -22.5483 17.1019

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2111.07392631 Eh

Energy Value Units
HF -2111.0739263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2417 6.4547 5.1142 9.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6946 -194.6716 -242.2448 -11.0466 -22.6070 17.2038

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