GENERAL INFO

Title: blasticidin-S_CONF116_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452112
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H27N8O5
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

JOB |

Energies

Energy Value Units
SCF Done: -1478.68288132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1098 -2.7231 2.1008 23.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1688 -152.0812 -163.1779 -44.6499 -68.9171 -16.3338

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Energies

Energy Value Units
SCF Done: -1478.68288132 Eh
Zero-point correction 0.472931 Eh
Thermal correction to Energy 0.502139 Eh
Thermal correction to Enthalpy 0.503083 Eh
Thermal correction to Gibbs Free Energy 0.412062 Eh
Sum of electronic and zero-point Energies -1478.209950 Eh
Sum of electronic and thermal Energies -1478.180743 Eh
Sum of electronic and thermal Enthalpies -1478.179798 Eh
Sum of electronic and thermal Free Energies -1478.270819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1098 -2.7231 2.1008 23.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1688 -152.0812 -163.1779 -44.6499 -68.9171 -16.3338

JOB |

Energies

Energy Value Units
SCF Done: -1478.68288132 Eh

Energy Value Units
HF -1478.6828813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1098 -2.7231 2.1008 23.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1688 -152.0812 -163.1779 -44.6499 -68.9171 -16.3338

JOB |

Energies

Energy Value Units
SCF Done: -1478.68288132 Eh

Energy Value Units
HF -1478.6828813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1098 -2.7231 2.1008 23.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1688 -152.0812 -163.1779 -44.6499 -68.9171 -16.3338

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.78025399 Eh

Energy Value Units
HF -1478.780254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0602 -2.8837 2.0142 23.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3662 -151.6608 -162.7341 -44.3589 -68.4718 -16.1774

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