GENERAL INFO

Title: isofetamid_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249604
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H25NO3S
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: -1456.21418696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 5.4493 5.5336 7.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8372 -160.5546 -156.6012 5.1399 24.8940 -0.5750

JOB |

Energies

Energy Value Units
SCF Done: -1456.21418696 Eh
Zero-point correction 0.411821 Eh
Thermal correction to Energy 0.437682 Eh
Thermal correction to Enthalpy 0.438626 Eh
Thermal correction to Gibbs Free Energy 0.355751 Eh
Sum of electronic and zero-point Energies -1455.802366 Eh
Sum of electronic and thermal Energies -1455.776505 Eh
Sum of electronic and thermal Enthalpies -1455.775561 Eh
Sum of electronic and thermal Free Energies -1455.858436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 5.4493 5.5336 7.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8372 -160.5546 -156.6012 5.1399 24.8940 -0.5750

JOB |

Energies

Energy Value Units
SCF Done: -1456.21418696 Eh

Energy Value Units
HF -1456.214187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 5.4493 5.5336 7.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8372 -160.5546 -156.6012 5.1399 24.8940 -0.5750

JOB |

Energies

Energy Value Units
SCF Done: -1456.21418696 Eh

Energy Value Units
HF -1456.214187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 5.4493 5.5336 7.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8372 -160.5546 -156.6012 5.1399 24.8940 -0.5750

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.29330656 Eh

Energy Value Units
HF -1456.2933066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0362 5.4365 5.5491 7.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7310 -160.3619 -156.3531 5.1610 24.2389 -0.5949

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