GENERAL INFO

Title: isofetamid_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424088
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1196 6.0006 -6.4340 10.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2298 -164.4788 -152.2864 -2.0024 8.9274 -6.0131

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Energies

Energy Value Units
SCF Done: -1456.20967746 Eh
Zero-point correction 0.411420 Eh
Thermal correction to Energy 0.437328 Eh
Thermal correction to Enthalpy 0.438272 Eh
Thermal correction to Gibbs Free Energy 0.356128 Eh
Sum of electronic and zero-point Energies -1455.798258 Eh
Sum of electronic and thermal Energies -1455.772349 Eh
Sum of electronic and thermal Enthalpies -1455.771405 Eh
Sum of electronic and thermal Free Energies -1455.853550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1196 6.0006 -6.4340 10.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2298 -164.4788 -152.2864 -2.0024 8.9274 -6.0131

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967746 Eh

Energy Value Units
HF -1456.2096775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1196 6.0006 -6.4340 10.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2298 -164.4788 -152.2864 -2.0024 8.9274 -6.0131

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967746 Eh

Energy Value Units
HF -1456.2096775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1196 6.0006 -6.4340 10.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2298 -164.4788 -152.2864 -2.0024 8.9274 -6.0131

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1456.28836606 Eh

Energy Value Units
HF -1456.2883661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1559 5.8934 -6.3280 10.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0055 -163.9098 -152.0753 -2.3995 8.9602 -5.7076

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