GENERAL INFO

Title: streptomycin_CONF320_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452157
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: -2110.94638096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8602 5.1144 3.1071 7.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1810 -197.4915 -237.7845 -0.7332 -4.8793 17.5349

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Energies

Energy Value Units
SCF Done: -2110.94638096 Eh
Zero-point correction 0.670558 Eh
Thermal correction to Energy 0.712640 Eh
Thermal correction to Enthalpy 0.713584 Eh
Thermal correction to Gibbs Free Energy 0.596814 Eh
Sum of electronic and zero-point Energies -2110.275823 Eh
Sum of electronic and thermal Energies -2110.233741 Eh
Sum of electronic and thermal Enthalpies -2110.232797 Eh
Sum of electronic and thermal Free Energies -2110.349567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8602 5.1144 3.1071 7.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1810 -197.4915 -237.7845 -0.7332 -4.8793 17.5349

JOB |

Energies

Energy Value Units
SCF Done: -2110.94638096 Eh

Energy Value Units
HF -2110.946381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8602 5.1144 3.1071 7.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1810 -197.4915 -237.7845 -0.7332 -4.8793 17.5349

JOB |

Energies

Energy Value Units
SCF Done: -2110.94638096 Eh

Energy Value Units
HF -2110.946381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8602 5.1144 3.1071 7.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1810 -197.4915 -237.7845 -0.7332 -4.8793 17.5349

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2111.07420524 Eh

Energy Value Units
HF -2111.0742052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0041 5.2990 3.0988 7.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0178 -196.3426 -236.6746 -0.9065 -5.5691 17.6292

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