GENERAL INFO

Title: bupirimate_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381028
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: -1353.03259211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 2.4663 -1.2330 5.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4798 -134.9630 -139.3455 7.9691 7.0026 3.0390

JOB |

Energies

Energy Value Units
SCF Done: -1353.03259211 Eh
Zero-point correction 0.377138 Eh
Thermal correction to Energy 0.401092 Eh
Thermal correction to Enthalpy 0.402036 Eh
Thermal correction to Gibbs Free Energy 0.322600 Eh
Sum of electronic and zero-point Energies -1352.655454 Eh
Sum of electronic and thermal Energies -1352.631500 Eh
Sum of electronic and thermal Enthalpies -1352.630556 Eh
Sum of electronic and thermal Free Energies -1352.709992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 2.4663 -1.2330 5.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4798 -134.9630 -139.3455 7.9690 7.0026 3.0390

JOB |

Energies

Energy Value Units
SCF Done: -1353.03259211 Eh

Energy Value Units
HF -1353.0325921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 2.4663 -1.2330 5.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4798 -134.9630 -139.3455 7.9691 7.0026 3.0390

JOB |

Energies

Energy Value Units
SCF Done: -1353.03259211 Eh

Energy Value Units
HF -1353.0325921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1007 2.4663 -1.2330 5.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4798 -134.9630 -139.3455 7.9691 7.0026 3.0390

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1353.15441542 Eh

Energy Value Units
HF -1353.1544154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9645 2.3904 -1.2594 5.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3037 -134.3977 -138.4302 7.7981 6.8645 3.0642

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