GENERAL INFO

Title: blasticidin-S_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396343
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: -1478.22760207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1054 -0.5403 3.7305 13.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2327 -133.4076 -197.1817 -52.5751 63.5840 26.3279

JOB |

Energies

Energy Value Units
SCF Done: -1478.22760207 Eh
Zero-point correction 0.458001 Eh
Thermal correction to Energy 0.488070 Eh
Thermal correction to Enthalpy 0.489014 Eh
Thermal correction to Gibbs Free Energy 0.394383 Eh
Sum of electronic and zero-point Energies -1477.769601 Eh
Sum of electronic and thermal Energies -1477.739532 Eh
Sum of electronic and thermal Enthalpies -1477.738588 Eh
Sum of electronic and thermal Free Energies -1477.833219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1054 -0.5403 3.7304 13.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2327 -133.4076 -197.1817 -52.5751 63.5840 26.3279

JOB |

Energies

Energy Value Units
SCF Done: -1478.22760207 Eh

Energy Value Units
HF -1478.2276021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1054 -0.5403 3.7305 13.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2327 -133.4076 -197.1817 -52.5751 63.5840 26.3279

JOB |

Energies

Energy Value Units
SCF Done: -1478.22760207 Eh

Energy Value Units
HF -1478.2276021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1054 -0.5403 3.7305 13.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2327 -133.4076 -197.1817 -52.5751 63.5840 26.3279

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.32421076 Eh

Energy Value Units
HF -1478.3242108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0840 -0.3879 3.6938 13.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1949 -133.1204 -196.5370 -51.7487 62.7096 25.9973

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