GENERAL INFO

Title: streptomycin_CONF272_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396277
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H39N7O12
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: -2110.47406824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4174 -1.4392 2.7093 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5784 -248.1157 -256.0210 -5.0933 17.7292 1.1183

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Energies

Energy Value Units
SCF Done: -2110.47406824 Eh
Zero-point correction 0.657611 Eh
Thermal correction to Energy 0.699145 Eh
Thermal correction to Enthalpy 0.700089 Eh
Thermal correction to Gibbs Free Energy 0.584894 Eh
Sum of electronic and zero-point Energies -2109.816457 Eh
Sum of electronic and thermal Energies -2109.774923 Eh
Sum of electronic and thermal Enthalpies -2109.773979 Eh
Sum of electronic and thermal Free Energies -2109.889174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4174 -1.4392 2.7093 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5784 -248.1157 -256.0210 -5.0933 17.7292 1.1183

JOB |

Energies

Energy Value Units
SCF Done: -2110.47406824 Eh

Energy Value Units
HF -2110.4740682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4174 -1.4392 2.7093 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5784 -248.1157 -256.0210 -5.0933 17.7292 1.1183

JOB |

Energies

Energy Value Units
SCF Done: -2110.47406824 Eh

Energy Value Units
HF -2110.4740682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4174 -1.4392 2.7093 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5784 -248.1157 -256.0210 -5.0933 17.7292 1.1183

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2110.60032132 Eh

Energy Value Units
HF -2110.6003213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 -1.6430 2.5464 3.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4748 -246.7473 -254.8266 -4.8838 18.1286 0.8618

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