GENERAL INFO

Title: Propargite_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342989
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: -1439.02817978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8050 0.4125 2.3358 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7877 -153.3236 -154.4407 -7.4014 -3.5896 -6.5641

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Energies

Energy Value Units
SCF Done: -1439.02817978 Eh
Zero-point correction 0.417061 Eh
Thermal correction to Energy 0.441720 Eh
Thermal correction to Enthalpy 0.442665 Eh
Thermal correction to Gibbs Free Energy 0.361542 Eh
Sum of electronic and zero-point Energies -1438.611118 Eh
Sum of electronic and thermal Energies -1438.586459 Eh
Sum of electronic and thermal Enthalpies -1438.585515 Eh
Sum of electronic and thermal Free Energies -1438.666638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8050 0.4125 2.3358 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7877 -153.3236 -154.4407 -7.4014 -3.5896 -6.5641

JOB |

Energies

Energy Value Units
SCF Done: -1439.02817978 Eh

Energy Value Units
HF -1439.0281798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8050 0.4125 2.3358 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7877 -153.3236 -154.4407 -7.4014 -3.5896 -6.5641

JOB |

Energies

Energy Value Units
SCF Done: -1439.02817978 Eh

Energy Value Units
HF -1439.0281798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8050 0.4125 2.3358 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7877 -153.3236 -154.4407 -7.4014 -3.5896 -6.5641

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.13223293 Eh

Energy Value Units
HF -1439.1322329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7053 0.2806 2.3772 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5890 -152.8785 -153.7605 -7.6169 -2.9701 -5.8239

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