GENERAL INFO

Title: Diafenthiuron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343001
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: -1479.06279029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6386 -1.6089 3.3489 7.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1826 -166.4347 -171.7405 8.3472 23.6240 -6.3567

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Energies

Energy Value Units
SCF Done: -1479.06279029 Eh
Zero-point correction 0.505816 Eh
Thermal correction to Energy 0.534637 Eh
Thermal correction to Enthalpy 0.535582 Eh
Thermal correction to Gibbs Free Energy 0.444302 Eh
Sum of electronic and zero-point Energies -1478.556974 Eh
Sum of electronic and thermal Energies -1478.528153 Eh
Sum of electronic and thermal Enthalpies -1478.527209 Eh
Sum of electronic and thermal Free Energies -1478.618488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6386 -1.6089 3.3489 7.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1826 -166.4347 -171.7405 8.3472 23.6240 -6.3567

JOB |

Energies

Energy Value Units
SCF Done: -1479.06279029 Eh

Energy Value Units
HF -1479.0627903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6386 -1.6089 3.3489 7.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1826 -166.4347 -171.7405 8.3472 23.6240 -6.3567

JOB |

Energies

Energy Value Units
SCF Done: -1479.06279029 Eh

Energy Value Units
HF -1479.0627903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6386 -1.6089 3.3489 7.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1826 -166.4347 -171.7405 8.3472 23.6240 -6.3567

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.13928591 Eh

Energy Value Units
HF -1479.1392859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5740 -1.5031 3.3584 7.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0539 -166.3391 -171.5150 7.8576 23.1649 -6.1909

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