GENERAL INFO

Title: blasticidin-S_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396346
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1478.22828979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2529 4.1235 7.1328 20.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3381 -184.0757 -171.0455 -46.8034 -58.8866 -15.5436

JOB |

Energies

Energy Value Units
SCF Done: -1478.22828979 Eh
Zero-point correction 0.458517 Eh
Thermal correction to Energy 0.488123 Eh
Thermal correction to Enthalpy 0.489067 Eh
Thermal correction to Gibbs Free Energy 0.397193 Eh
Sum of electronic and zero-point Energies -1477.769773 Eh
Sum of electronic and thermal Energies -1477.740167 Eh
Sum of electronic and thermal Enthalpies -1477.739222 Eh
Sum of electronic and thermal Free Energies -1477.831096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2529 4.1235 7.1328 20.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3381 -184.0757 -171.0455 -46.8034 -58.8866 -15.5436

JOB |

Energies

Energy Value Units
SCF Done: -1478.22828979 Eh

Energy Value Units
HF -1478.2282898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2529 4.1235 7.1328 20.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3381 -184.0757 -171.0455 -46.8034 -58.8866 -15.5436

JOB |

Energies

Energy Value Units
SCF Done: -1478.22828979 Eh

Energy Value Units
HF -1478.2282898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2529 4.1235 7.1328 20.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3381 -184.0757 -171.0455 -46.8034 -58.8866 -15.5436

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.32464070 Eh

Energy Value Units
HF -1478.3246407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1845 3.8969 7.1016 19.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7925 -183.5388 -170.6916 -46.5125 -58.3146 -15.4581

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