GENERAL INFO

Title: Diafenthiuron_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342997
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H32N2OS
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: -1479.06273120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7699 -1.9402 -3.2310 7.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8319 -165.6757 -171.8965 8.1022 -16.3695 5.5805

JOB |

Energies

Energy Value Units
SCF Done: -1479.06273120 Eh
Zero-point correction 0.505271 Eh
Thermal correction to Energy 0.533441 Eh
Thermal correction to Enthalpy 0.534385 Eh
Thermal correction to Gibbs Free Energy 0.445022 Eh
Sum of electronic and zero-point Energies -1478.557460 Eh
Sum of electronic and thermal Energies -1478.529290 Eh
Sum of electronic and thermal Enthalpies -1478.528346 Eh
Sum of electronic and thermal Free Energies -1478.617709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7699 -1.9402 -3.2310 7.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8319 -165.6757 -171.8965 8.1022 -16.3695 5.5805

JOB |

Energies

Energy Value Units
SCF Done: -1479.06273120 Eh

Energy Value Units
HF -1479.0627312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7699 -1.9402 -3.2310 7.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8319 -165.6757 -171.8965 8.1022 -16.3695 5.5805

JOB |

Energies

Energy Value Units
SCF Done: -1479.06273120 Eh

Energy Value Units
HF -1479.0627312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7699 -1.9402 -3.2310 7.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8319 -165.6757 -171.8965 8.1022 -16.3695 5.5805

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.13914171 Eh

Energy Value Units
HF -1479.1391417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7150 -1.8012 -3.1628 7.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5381 -165.5612 -171.6878 7.5720 -16.1726 5.5037

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