GENERAL INFO

Title: bupirimate_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381025
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: -1353.03206038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0899 -1.6017 2.1266 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6259 -132.6783 -138.7109 11.7804 5.5110 2.7524

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Energies

Energy Value Units
SCF Done: -1353.03206038 Eh
Zero-point correction 0.376607 Eh
Thermal correction to Energy 0.400837 Eh
Thermal correction to Enthalpy 0.401781 Eh
Thermal correction to Gibbs Free Energy 0.320944 Eh
Sum of electronic and zero-point Energies -1352.655453 Eh
Sum of electronic and thermal Energies -1352.631223 Eh
Sum of electronic and thermal Enthalpies -1352.630279 Eh
Sum of electronic and thermal Free Energies -1352.711116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0899 -1.6017 2.1266 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6259 -132.6783 -138.7109 11.7804 5.5110 2.7524

JOB |

Energies

Energy Value Units
SCF Done: -1353.03206038 Eh

Energy Value Units
HF -1353.0320604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0899 -1.6017 2.1266 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6259 -132.6783 -138.7109 11.7804 5.5110 2.7524

JOB |

Energies

Energy Value Units
SCF Done: -1353.03206038 Eh

Energy Value Units
HF -1353.0320604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0899 -1.6017 2.1266 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6259 -132.6783 -138.7109 11.7804 5.5110 2.7524

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1353.15384323 Eh

Energy Value Units
HF -1353.1538432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9576 -1.5514 2.0778 5.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4172 -132.1314 -137.8194 11.5257 5.5123 2.7379

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