GENERAL INFO

Title: penthiopyrad_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423888
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20F3N3OS
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: -1559.37027924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6935 10.3722 -1.2861 11.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8697 -135.0081 -154.4488 19.9343 -8.0146 9.3443

JOB |

Energies

Energy Value Units
SCF Done: -1559.37027924 Eh
Zero-point correction 0.345936 Eh
Thermal correction to Energy 0.370195 Eh
Thermal correction to Enthalpy 0.371139 Eh
Thermal correction to Gibbs Free Energy 0.290838 Eh
Sum of electronic and zero-point Energies -1559.024343 Eh
Sum of electronic and thermal Energies -1559.000084 Eh
Sum of electronic and thermal Enthalpies -1558.999140 Eh
Sum of electronic and thermal Free Energies -1559.079441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6935 10.3722 -1.2861 11.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8698 -135.0081 -154.4488 19.9343 -8.0146 9.3443

JOB |

Energies

Energy Value Units
SCF Done: -1559.37027924 Eh

Energy Value Units
HF -1559.3702792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6935 10.3722 -1.2861 11.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8698 -135.0081 -154.4488 19.9343 -8.0146 9.3443

JOB |

Energies

Energy Value Units
SCF Done: -1559.37027924 Eh

Energy Value Units
HF -1559.3702792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6935 10.3722 -1.2861 11.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8698 -135.0081 -154.4488 19.9343 -8.0146 9.3443

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1559.45469831 Eh

Energy Value Units
HF -1559.4546983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6113 10.1921 -1.2645 11.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1509 -134.7932 -153.9304 19.6394 -7.9741 9.3100

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