GENERAL INFO

Title: isofetamid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424090
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: -1456.20967726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1220 5.9972 -6.4273 10.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2177 -164.4734 -152.2987 2.0289 -8.8905 -6.0413

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967726 Eh
Zero-point correction 0.411434 Eh
Thermal correction to Energy 0.437338 Eh
Thermal correction to Enthalpy 0.438282 Eh
Thermal correction to Gibbs Free Energy 0.356140 Eh
Sum of electronic and zero-point Energies -1455.798244 Eh
Sum of electronic and thermal Energies -1455.772339 Eh
Sum of electronic and thermal Enthalpies -1455.771395 Eh
Sum of electronic and thermal Free Energies -1455.853538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1220 5.9972 -6.4273 10.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2177 -164.4734 -152.2987 2.0289 -8.8905 -6.0413

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967726 Eh

Energy Value Units
HF -1456.2096773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1220 5.9972 -6.4273 10.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2177 -164.4734 -152.2987 2.0289 -8.8905 -6.0413

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967726 Eh

Energy Value Units
HF -1456.2096773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1220 5.9972 -6.4273 10.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2177 -164.4734 -152.2987 2.0289 -8.8905 -6.0413

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.28836756 Eh

Energy Value Units
HF -1456.2883676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1583 5.8901 -6.3212 10.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9940 -163.9038 -152.0875 2.4254 -8.9240 -5.7356

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