GENERAL INFO

Title: Propargite_CONF135_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342990
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H26O4S
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: -1439.02822042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8420 0.3346 2.4101 3.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6912 -152.8557 -154.5722 -7.0200 -3.9757 -6.4869

JOB |

Energies

Energy Value Units
SCF Done: -1439.02822042 Eh
Zero-point correction 0.417019 Eh
Thermal correction to Energy 0.441648 Eh
Thermal correction to Enthalpy 0.442592 Eh
Thermal correction to Gibbs Free Energy 0.362006 Eh
Sum of electronic and zero-point Energies -1438.611201 Eh
Sum of electronic and thermal Energies -1438.586572 Eh
Sum of electronic and thermal Enthalpies -1438.585628 Eh
Sum of electronic and thermal Free Energies -1438.666214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8420 0.3346 2.4101 3.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6912 -152.8557 -154.5722 -7.0200 -3.9757 -6.4869

JOB |

Energies

Energy Value Units
SCF Done: -1439.02822042 Eh

Energy Value Units
HF -1439.0282204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8420 0.3346 2.4101 3.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6912 -152.8557 -154.5722 -7.0200 -3.9757 -6.4869

JOB |

Energies

Energy Value Units
SCF Done: -1439.02822042 Eh

Energy Value Units
HF -1439.0282204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8420 0.3346 2.4101 3.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6912 -152.8557 -154.5722 -7.0200 -3.9757 -6.4869

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1439.13228602 Eh

Energy Value Units
HF -1439.132286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7459 0.1960 2.4557 3.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4922 -152.4174 -153.8937 -7.2369 -3.3508 -5.7539

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