GENERAL INFO

Title: Diafenthiuron_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342998
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: -1479.06287206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4193 -0.0218 -3.9423 7.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0627 -172.5795 -168.0910 16.4101 -17.5256 4.5591

JOB |

Energies

Energy Value Units
SCF Done: -1479.06287206 Eh
Zero-point correction 0.505388 Eh
Thermal correction to Energy 0.534452 Eh
Thermal correction to Enthalpy 0.535397 Eh
Thermal correction to Gibbs Free Energy 0.442272 Eh
Sum of electronic and zero-point Energies -1478.557484 Eh
Sum of electronic and thermal Energies -1478.528420 Eh
Sum of electronic and thermal Enthalpies -1478.527476 Eh
Sum of electronic and thermal Free Energies -1478.620600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4193 -0.0218 -3.9423 7.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0627 -172.5795 -168.0910 16.4101 -17.5256 4.5591

JOB |

Energies

Energy Value Units
SCF Done: -1479.06287206 Eh

Energy Value Units
HF -1479.0628721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4193 -0.0218 -3.9423 7.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0627 -172.5795 -168.0910 16.4101 -17.5256 4.5591

JOB |

Energies

Energy Value Units
SCF Done: -1479.06287206 Eh

Energy Value Units
HF -1479.0628721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4193 -0.0218 -3.9423 7.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0627 -172.5795 -168.0910 16.4101 -17.5256 4.5591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.13927990 Eh

Energy Value Units
HF -1479.1392799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3570 0.0807 -3.8439 7.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8693 -172.3222 -167.9627 15.7898 -17.4179 4.5159

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