GENERAL INFO

Title: bupirimate_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381029
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: -1353.03259208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0991 2.4673 -1.2356 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4719 -134.9676 -139.3461 7.9676 6.9984 3.0404

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Energies

Energy Value Units
SCF Done: -1353.03259208 Eh
Zero-point correction 0.377139 Eh
Thermal correction to Energy 0.401092 Eh
Thermal correction to Enthalpy 0.402036 Eh
Thermal correction to Gibbs Free Energy 0.322607 Eh
Sum of electronic and zero-point Energies -1352.655453 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 -1352.709985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0991 2.4673 -1.2356 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4719 -134.9676 -139.3461 7.9676 6.9984 3.0404

JOB |

Energies

Energy Value Units
SCF Done: -1353.03259208 Eh

Energy Value Units
HF -1353.0325921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0991 2.4673 -1.2356 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4719 -134.9676 -139.3461 7.9676 6.9984 3.0404

JOB |

Energies

Energy Value Units
SCF Done: -1353.03259208 Eh

Energy Value Units
HF -1353.0325921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0991 2.4673 -1.2356 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4719 -134.9676 -139.3461 7.9676 6.9984 3.0404

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1353.15441579 Eh

Energy Value Units
HF -1353.1544158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9629 2.3914 -1.2620 5.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2960 -134.4024 -138.4308 7.7966 6.8604 3.0655

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