GENERAL INFO

Title: blasticidin-S_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396347
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: -1478.22841620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6584 -2.4826 6.3299 15.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3859 -124.8839 -203.5664 -41.4323 49.2229 22.0554

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Energies

Energy Value Units
SCF Done: -1478.22841620 Eh
Zero-point correction 0.457826 Eh
Thermal correction to Energy 0.487894 Eh
Thermal correction to Enthalpy 0.488838 Eh
Thermal correction to Gibbs Free Energy 0.394432 Eh
Sum of electronic and zero-point Energies -1477.770590 Eh
Sum of electronic and thermal Energies -1477.740522 Eh
Sum of electronic and thermal Enthalpies -1477.739578 Eh
Sum of electronic and thermal Free Energies -1477.833985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6584 -2.4826 6.3299 15.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3859 -124.8839 -203.5664 -41.4323 49.2229 22.0554

JOB |

Energies

Energy Value Units
SCF Done: -1478.22841620 Eh

Energy Value Units
HF -1478.2284162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6584 -2.4826 6.3299 15.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3859 -124.8839 -203.5664 -41.4324 49.2229 22.0554

JOB |

Energies

Energy Value Units
SCF Done: -1478.22841620 Eh

Energy Value Units
HF -1478.2284162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6584 -2.4826 6.3299 15.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3859 -124.8839 -203.5664 -41.4324 49.2229 22.0554

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.32494123 Eh

Energy Value Units
HF -1478.3249412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6197 -2.2638 6.1979 15.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5418 -124.9386 -202.6637 -41.0002 48.8722 21.8991

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