GENERAL INFO

Title: isofetamid_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424087
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: -1456.20967733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1197 5.9992 -6.4307 10.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2316 -164.4849 -152.2859 -2.0018 8.9214 -6.0236

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Energies

Energy Value Units
SCF Done: -1456.20967733 Eh
Zero-point correction 0.411423 Eh
Thermal correction to Energy 0.437332 Eh
Thermal correction to Enthalpy 0.438276 Eh
Thermal correction to Gibbs Free Energy 0.356122 Eh
Sum of electronic and zero-point Energies -1455.798254 Eh
Sum of electronic and thermal Energies -1455.772345 Eh
Sum of electronic and thermal Enthalpies -1455.771401 Eh
Sum of electronic and thermal Free Energies -1455.853555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1197 5.9992 -6.4307 10.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2316 -164.4849 -152.2859 -2.0018 8.9214 -6.0236

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967733 Eh

Energy Value Units
HF -1456.2096773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1197 5.9992 -6.4307 10.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2316 -164.4849 -152.2859 -2.0018 8.9214 -6.0236

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967733 Eh

Energy Value Units
HF -1456.2096773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1197 5.9992 -6.4307 10.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2316 -164.4849 -152.2859 -2.0018 8.9214 -6.0236

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.28836590 Eh

Energy Value Units
HF -1456.2883659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1560 5.8920 -6.3248 10.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0076 -163.9153 -152.0749 -2.3989 8.9542 -5.7180

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