GENERAL INFO

Title: streptomycin_CONF359_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396276
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: -2110.47331649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 2.2457 7.5536 8.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1514 -250.7943 -237.3265 9.8854 -12.2211 -24.9883

JOB |

Energies

Energy Value Units
SCF Done: -2110.47331649 Eh
Zero-point correction 0.655281 Eh
Thermal correction to Energy 0.697716 Eh
Thermal correction to Enthalpy 0.698660 Eh
Thermal correction to Gibbs Free Energy 0.580818 Eh
Sum of electronic and zero-point Energies -2109.818035 Eh
Sum of electronic and thermal Energies -2109.775601 Eh
Sum of electronic and thermal Enthalpies -2109.774657 Eh
Sum of electronic and thermal Free Energies -2109.892499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 2.2457 7.5536 8.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1514 -250.7943 -237.3265 9.8854 -12.2211 -24.9883

JOB |

Energies

Energy Value Units
SCF Done: -2110.47331649 Eh

Energy Value Units
HF -2110.4733165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 2.2457 7.5536 8.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1514 -250.7943 -237.3265 9.8854 -12.2211 -24.9883

JOB |

Energies

Energy Value Units
SCF Done: -2110.47331649 Eh

Energy Value Units
HF -2110.4733165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 2.2457 7.5536 8.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1514 -250.7943 -237.3265 9.8854 -12.2211 -24.9883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2110.59997509 Eh

Energy Value Units
HF -2110.5999751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 2.1310 7.3878 7.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3287 -250.0405 -236.3521 9.7436 -11.2938 -24.8477

Report data Creative Commons License
This HTML file Creative Commons License