GENERAL INFO

Title: bupirimate_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381022
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1353.02818615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7553 -2.5473 -3.2908 7.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9014 -134.5919 -139.9157 -15.8074 -2.7340 -5.5639

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Energies

Energy Value Units
SCF Done: -1353.02818615 Eh
Zero-point correction 0.377004 Eh
Thermal correction to Energy 0.401004 Eh
Thermal correction to Enthalpy 0.401948 Eh
Thermal correction to Gibbs Free Energy 0.322001 Eh
Sum of electronic and zero-point Energies -1352.651182 Eh
Sum of electronic and thermal Energies -1352.627182 Eh
Sum of electronic and thermal Enthalpies -1352.626238 Eh
Sum of electronic and thermal Free Energies -1352.706185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7553 -2.5473 -3.2908 7.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9014 -134.5919 -139.9157 -15.8074 -2.7340 -5.5639

JOB |

Energies

Energy Value Units
SCF Done: -1353.02818615 Eh

Energy Value Units
HF -1353.0281862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7553 -2.5473 -3.2908 7.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9014 -134.5919 -139.9157 -15.8074 -2.7340 -5.5639

JOB |

Energies

Energy Value Units
SCF Done: -1353.02818615 Eh

Energy Value Units
HF -1353.0281862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7553 -2.5473 -3.2908 7.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9014 -134.5919 -139.9157 -15.8074 -2.7340 -5.5639

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1353.14950255 Eh

Energy Value Units
HF -1353.1495025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6201 -2.4760 -3.2768 6.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0136 -133.9128 -138.9079 -15.2299 -2.9361 -5.6682

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