GENERAL INFO

Title: dimepiperate_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369588
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H21NOS
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: -1112.70665797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6503 -0.2247 -2.7643 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7804 -112.4470 -118.0146 -2.7900 2.6813 -0.0365

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Energies

Energy Value Units
SCF Done: -1112.70665797 Eh
Zero-point correction 0.334487 Eh
Thermal correction to Energy 0.351872 Eh
Thermal correction to Enthalpy 0.352817 Eh
Thermal correction to Gibbs Free Energy 0.288103 Eh
Sum of electronic and zero-point Energies -1112.372171 Eh
Sum of electronic and thermal Energies -1112.354786 Eh
Sum of electronic and thermal Enthalpies -1112.353841 Eh
Sum of electronic and thermal Free Energies -1112.418555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6503 -0.2247 -2.7643 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7804 -112.4470 -118.0146 -2.7900 2.6813 -0.0365

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665797 Eh

Energy Value Units
HF -1112.706658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6503 -0.2247 -2.7643 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7804 -112.4470 -118.0146 -2.7900 2.6813 -0.0365

JOB |

Energies

Energy Value Units
SCF Done: -1112.70665797 Eh

Energy Value Units
HF -1112.706658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6503 -0.2247 -2.7643 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7804 -112.4470 -118.0146 -2.7900 2.6813 -0.0365

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1112.75830206 Eh

Energy Value Units
HF -1112.7583021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6283 -0.2867 -2.7803 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7680 -112.2980 -117.8660 -2.7745 2.5487 0.0116

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