GENERAL INFO

Title: bupirimate_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381026
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H24N4O3S
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

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Energies

Energy Value Units
SCF Done: -1353.03206051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0915 -1.6013 2.1218 5.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6333 -132.6835 -138.7068 11.7929 5.5172 2.7505

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Energies

Energy Value Units
SCF Done: -1353.03206051 Eh
Zero-point correction 0.376612 Eh
Thermal correction to Energy 0.400839 Eh
Thermal correction to Enthalpy 0.401783 Eh
Thermal correction to Gibbs Free Energy 0.320973 Eh
Sum of electronic and zero-point Energies -1352.655449 Eh
Sum of electronic and thermal Energies -1352.631221 Eh
Sum of electronic and thermal Enthalpies -1352.630277 Eh
Sum of electronic and thermal Free Energies -1352.711087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0914 -1.6013 2.1218 5.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6333 -132.6835 -138.7068 11.7929 5.5172 2.7505

JOB |

Energies

Energy Value Units
SCF Done: -1353.03206051 Eh

Energy Value Units
HF -1353.0320605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0915 -1.6013 2.1218 5.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6333 -132.6835 -138.7068 11.7929 5.5172 2.7505

JOB |

Energies

Energy Value Units
SCF Done: -1353.03206051 Eh

Energy Value Units
HF -1353.0320605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0915 -1.6013 2.1218 5.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6333 -132.6835 -138.7068 11.7929 5.5172 2.7505

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1353.15383913 Eh

Energy Value Units
HF -1353.1538391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9591 -1.5510 2.0731 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4246 -132.1366 -137.8152 11.5379 5.5181 2.7360

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