GENERAL INFO

Title: blasticidin-S_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396348
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26N8O5
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1478.21482526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0891 3.9734 5.3827 17.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2321 -142.3541 -201.8430 -39.5506 54.4271 14.8298

JOB |

Energies

Energy Value Units
SCF Done: -1478.21482526 Eh
Zero-point correction 0.458007 Eh
Thermal correction to Energy 0.487956 Eh
Thermal correction to Enthalpy 0.488900 Eh
Thermal correction to Gibbs Free Energy 0.395030 Eh
Sum of electronic and zero-point Energies -1477.756818 Eh
Sum of electronic and thermal Energies -1477.726869 Eh
Sum of electronic and thermal Enthalpies -1477.725925 Eh
Sum of electronic and thermal Free Energies -1477.819795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0891 3.9734 5.3827 17.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2321 -142.3541 -201.8430 -39.5506 54.4271 14.8298

JOB |

Energies

Energy Value Units
SCF Done: -1478.21482526 Eh

Energy Value Units
HF -1478.2148253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0891 3.9734 5.3827 17.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2321 -142.3541 -201.8430 -39.5506 54.4271 14.8298

JOB |

Energies

Energy Value Units
SCF Done: -1478.21482526 Eh

Energy Value Units
HF -1478.2148253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0891 3.9734 5.3826 17.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2321 -142.3541 -201.8430 -39.5506 54.4271 14.8298

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.31223659 Eh

Energy Value Units
HF -1478.3122366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9442 4.0402 5.2635 17.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8093 -141.9062 -201.0008 -38.7891 53.7743 14.8193

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