GENERAL INFO

Title: bupirimate_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381027
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

JOB |

Energies

Energy Value Units
SCF Done: -1353.03206046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0918 -1.6000 2.1279 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6316 -132.6806 -138.7165 -11.7840 -5.4918 2.7427

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Energies

Energy Value Units
SCF Done: -1353.03206046 Eh
Zero-point correction 0.376613 Eh
Thermal correction to Energy 0.400840 Eh
Thermal correction to Enthalpy 0.401784 Eh
Thermal correction to Gibbs Free Energy 0.320976 Eh
Sum of electronic and zero-point Energies -1352.655448 Eh
Sum of electronic and thermal Energies -1352.631220 Eh
Sum of electronic and thermal Enthalpies -1352.630276 Eh
Sum of electronic and thermal Free Energies -1352.711085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0918 -1.6000 2.1279 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6316 -132.6806 -138.7165 -11.7840 -5.4918 2.7427

JOB |

Energies

Energy Value Units
SCF Done: -1353.03206046 Eh

Energy Value Units
HF -1353.0320605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0918 -1.6000 2.1279 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6316 -132.6806 -138.7165 -11.7840 -5.4918 2.7427

JOB |

Energies

Energy Value Units
SCF Done: -1353.03206046 Eh

Energy Value Units
HF -1353.0320605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0918 -1.6000 2.1279 5.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6316 -132.6806 -138.7165 -11.7840 -5.4918 2.7427

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1353.15383800 Eh

Energy Value Units
HF -1353.153838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9595 -1.5498 2.0789 5.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4231 -132.1336 -137.8248 -11.5293 -5.4936 2.7283

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