GENERAL INFO

Title: blasticidin-S_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396349
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: -1478.21571263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8287 1.1329 5.7093 15.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6503 -125.8685 -203.7308 -28.3400 50.2901 18.0176

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Energies

Energy Value Units
SCF Done: -1478.21571263 Eh
Zero-point correction 0.458076 Eh
Thermal correction to Energy 0.487981 Eh
Thermal correction to Enthalpy 0.488925 Eh
Thermal correction to Gibbs Free Energy 0.395310 Eh
Sum of electronic and zero-point Energies -1477.757637 Eh
Sum of electronic and thermal Energies -1477.727731 Eh
Sum of electronic and thermal Enthalpies -1477.726787 Eh
Sum of electronic and thermal Free Energies -1477.820403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8287 1.1329 5.7093 15.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6503 -125.8685 -203.7308 -28.3400 50.2901 18.0176

JOB |

Energies

Energy Value Units
SCF Done: -1478.21571263 Eh

Energy Value Units
HF -1478.2157126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8287 1.1329 5.7093 15.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6503 -125.8685 -203.7308 -28.3400 50.2901 18.0176

JOB |

Energies

Energy Value Units
SCF Done: -1478.21571263 Eh

Energy Value Units
HF -1478.2157126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8287 1.1329 5.7093 15.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6503 -125.8685 -203.7308 -28.3400 50.2901 18.0176

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1478.31310233 Eh

Energy Value Units
HF -1478.3131023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7404 1.3086 5.5717 15.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6356 -126.0626 -202.8233 -27.9839 49.8228 17.8744

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