GENERAL INFO

Title: bupirimate_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381020
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: -1353.03024504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9025 -3.0559 4.1843 7.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2625 -135.3251 -140.5286 8.1360 6.1476 4.8533

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Energies

Energy Value Units
SCF Done: -1353.03024504 Eh
Zero-point correction 0.377325 Eh
Thermal correction to Energy 0.401121 Eh
Thermal correction to Enthalpy 0.402065 Eh
Thermal correction to Gibbs Free Energy 0.322815 Eh
Sum of electronic and zero-point Energies -1352.652920 Eh
Sum of electronic and thermal Energies -1352.629124 Eh
Sum of electronic and thermal Enthalpies -1352.628180 Eh
Sum of electronic and thermal Free Energies -1352.707430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9025 -3.0559 4.1843 7.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2625 -135.3251 -140.5286 8.1360 6.1476 4.8533

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Energies

Energy Value Units
SCF Done: -1353.03024504 Eh

Energy Value Units
HF -1353.030245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9025 -3.0559 4.1843 7.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2625 -135.3251 -140.5286 8.1360 6.1476 4.8533

JOB |

Energies

Energy Value Units
SCF Done: -1353.03024504 Eh

Energy Value Units
HF -1353.030245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9025 -3.0559 4.1843 7.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2625 -135.3251 -140.5286 8.1360 6.1476 4.8533

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1353.15156390 Eh

Energy Value Units
HF -1353.1515639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7760 -2.9660 4.1335 6.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2558 -134.7248 -139.5432 7.9957 6.1482 4.8542

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