GENERAL INFO

Title: isofetamid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249610
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: -1456.21588701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6811 5.9075 -5.9442 9.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6769 -163.4469 -152.2779 -0.4741 8.6225 -2.6551

JOB |

Energies

Energy Value Units
SCF Done: -1456.21588701 Eh
Zero-point correction 0.411544 Eh
Thermal correction to Energy 0.437511 Eh
Thermal correction to Enthalpy 0.438455 Eh
Thermal correction to Gibbs Free Energy 0.355884 Eh
Sum of electronic and zero-point Energies -1455.804343 Eh
Sum of electronic and thermal Energies -1455.778376 Eh
Sum of electronic and thermal Enthalpies -1455.777432 Eh
Sum of electronic and thermal Free Energies -1455.860003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6811 5.9075 -5.9442 9.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6769 -163.4469 -152.2779 -0.4741 8.6225 -2.6551

JOB |

Energies

Energy Value Units
SCF Done: -1456.21588701 Eh

Energy Value Units
HF -1456.215887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6811 5.9075 -5.9442 9.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6769 -163.4469 -152.2779 -0.4741 8.6225 -2.6551

JOB |

Energies

Energy Value Units
SCF Done: -1456.21588701 Eh

Energy Value Units
HF -1456.215887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6811 5.9075 -5.9442 9.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6769 -163.4469 -152.2779 -0.4741 8.6225 -2.6551

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.29509454 Eh

Energy Value Units
HF -1456.2950945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7248 5.8008 -5.8255 9.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3751 -163.0391 -152.0750 -0.8626 8.6144 -2.3765

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