GENERAL INFO

Title: bupirimate_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381024
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: -1353.03068809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6984 3.3052 -1.6030 6.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4018 -135.4984 -139.6671 7.5947 10.4430 4.0901

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Energies

Energy Value Units
SCF Done: -1353.03068809 Eh
Zero-point correction 0.377393 Eh
Thermal correction to Energy 0.401183 Eh
Thermal correction to Enthalpy 0.402128 Eh
Thermal correction to Gibbs Free Energy 0.322943 Eh
Sum of electronic and zero-point Energies -1352.653295 Eh
Sum of electronic and thermal Energies -1352.629505 Eh
Sum of electronic and thermal Enthalpies -1352.628560 Eh
Sum of electronic and thermal Free Energies -1352.707746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6984 3.3052 -1.6030 6.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4018 -135.4984 -139.6671 7.5947 10.4430 4.0901

JOB |

Energies

Energy Value Units
SCF Done: -1353.03068809 Eh

Energy Value Units
HF -1353.0306881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6984 3.3052 -1.6030 6.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4018 -135.4984 -139.6671 7.5947 10.4430 4.0901

JOB |

Energies

Energy Value Units
SCF Done: -1353.03068809 Eh

Energy Value Units
HF -1353.0306881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6984 3.3052 -1.6030 6.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4018 -135.4984 -139.6671 7.5947 10.4430 4.0901

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1353.15198498 Eh

Energy Value Units
HF -1353.151985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5560 3.2083 -1.6490 6.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2478 -134.9145 -138.7241 7.4657 10.2231 4.1278

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