GENERAL INFO

Title: isofetamid_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424086
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: -1456.20967741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1221 5.9982 -6.4318 10.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2220 -164.4721 -152.2939 2.0207 -8.9075 -6.0268

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967741 Eh
Zero-point correction 0.411425 Eh
Thermal correction to Energy 0.437332 Eh
Thermal correction to Enthalpy 0.438276 Eh
Thermal correction to Gibbs Free Energy 0.356130 Eh
Sum of electronic and zero-point Energies -1455.798252 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 -1455.853548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1221 5.9982 -6.4318 10.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2220 -164.4721 -152.2939 2.0207 -8.9075 -6.0268

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967741 Eh

Energy Value Units
HF -1456.2096774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1221 5.9982 -6.4318 10.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2220 -164.4721 -152.2939 2.0207 -8.9075 -6.0268

JOB |

Energies

Energy Value Units
SCF Done: -1456.20967741 Eh

Energy Value Units
HF -1456.2096774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1221 5.9982 -6.4318 10.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2220 -164.4721 -152.2939 2.0207 -8.9075 -6.0268

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1456.28836734 Eh

Energy Value Units
HF -1456.2883673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1584 5.8911 -6.3257 10.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9980 -163.9031 -152.0827 2.4173 -8.9406 -5.7212

Report data Creative Commons License
This HTML file Creative Commons License