GENERAL INFO

Title: Diafenthiuron_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342999
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: -1479.06287750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6991 -2.2094 -2.8840 7.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7560 -163.3045 -172.2019 6.8326 -14.8197 5.4400

JOB |

Energies

Energy Value Units
SCF Done: -1479.06287750 Eh
Zero-point correction 0.505517 Eh
Thermal correction to Energy 0.534443 Eh
Thermal correction to Enthalpy 0.535387 Eh
Thermal correction to Gibbs Free Energy 0.443720 Eh
Sum of electronic and zero-point Energies -1478.557361 Eh
Sum of electronic and thermal Energies -1478.528435 Eh
Sum of electronic and thermal Enthalpies -1478.527490 Eh
Sum of electronic and thermal Free Energies -1478.619158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6991 -2.2094 -2.8840 7.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7560 -163.3045 -172.2019 6.8326 -14.8197 5.4400

JOB |

Energies

Energy Value Units
SCF Done: -1479.06287750 Eh

Energy Value Units
HF -1479.0628775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6991 -2.2094 -2.8840 7.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7560 -163.3045 -172.2019 6.8326 -14.8197 5.4400

JOB |

Energies

Energy Value Units
SCF Done: -1479.06287750 Eh

Energy Value Units
HF -1479.0628775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6991 -2.2094 -2.8840 7.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7560 -163.3045 -172.2019 6.8326 -14.8197 5.4400

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.13941675 Eh

Energy Value Units
HF -1479.1394167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6473 -2.0667 -2.8235 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4416 -163.2214 -171.9848 6.2942 -14.6586 5.3666

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