GENERAL INFO

Title: isofetamid_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249585
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: -1456.20837621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9632 4.8396 6.2885 9.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6852 -161.4735 -155.1034 9.0829 23.9013 11.9935

JOB |

Energies

Energy Value Units
SCF Done: -1456.20837621 Eh
Zero-point correction 0.411015 Eh
Thermal correction to Energy 0.437065 Eh
Thermal correction to Enthalpy 0.438009 Eh
Thermal correction to Gibbs Free Energy 0.355134 Eh
Sum of electronic and zero-point Energies -1455.797362 Eh
Sum of electronic and thermal Energies -1455.771311 Eh
Sum of electronic and thermal Enthalpies -1455.770367 Eh
Sum of electronic and thermal Free Energies -1455.853243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9632 4.8396 6.2885 9.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6852 -161.4735 -155.1034 9.0829 23.9013 11.9935

JOB |

Energies

Energy Value Units
SCF Done: -1456.20837621 Eh

Energy Value Units
HF -1456.2083762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9632 4.8396 6.2885 9.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6852 -161.4735 -155.1034 9.0829 23.9013 11.9935

JOB |

Energies

Energy Value Units
SCF Done: -1456.20837621 Eh

Energy Value Units
HF -1456.2083762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9632 4.8396 6.2885 9.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6852 -161.4735 -155.1034 9.0829 23.9013 11.9935

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.28703970 Eh

Energy Value Units
HF -1456.2870397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9688 4.8035 6.3327 9.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6544 -160.8909 -154.9336 9.2749 23.3541 11.7204

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