GENERAL INFO

Title: fenamidone_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424268
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17N3OS
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: -1296.01968798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 3.2278 -0.0960 3.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2644 -137.1470 -122.2076 0.0732 0.5314 -2.8565

JOB |

Energies

Energy Value Units
SCF Done: -1296.01968798 Eh
Zero-point correction 0.309709 Eh
Thermal correction to Energy 0.329468 Eh
Thermal correction to Enthalpy 0.330412 Eh
Thermal correction to Gibbs Free Energy 0.259703 Eh
Sum of electronic and zero-point Energies -1295.709979 Eh
Sum of electronic and thermal Energies -1295.690220 Eh
Sum of electronic and thermal Enthalpies -1295.689276 Eh
Sum of electronic and thermal Free Energies -1295.759985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 3.2278 -0.0960 3.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2644 -137.1470 -122.2076 0.0732 0.5314 -2.8565

JOB |

Energies

Energy Value Units
SCF Done: -1296.01968798 Eh

Energy Value Units
HF -1296.019688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 3.2278 -0.0960 3.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2644 -137.1470 -122.2076 0.0732 0.5314 -2.8565

JOB |

Energies

Energy Value Units
SCF Done: -1296.01968798 Eh

Energy Value Units
HF -1296.019688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 3.2278 -0.0960 3.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2644 -137.1470 -122.2076 0.0732 0.5314 -2.8565

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1296.08791961 Eh

Energy Value Units
HF -1296.0879196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0574 3.3515 -0.1355 3.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5548 -136.5428 -122.1717 0.1588 0.3581 -2.7563

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