GENERAL INFO

Title: Buprofezin_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344378
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H23N3OS
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: -1261.55261251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 -3.6824 4.1263 5.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6183 -131.4700 -136.2085 -5.7813 2.6037 6.7064

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Energies

Energy Value Units
SCF Done: -1261.55261251 Eh
Zero-point correction 0.369490 Eh
Thermal correction to Energy 0.391036 Eh
Thermal correction to Enthalpy 0.391981 Eh
Thermal correction to Gibbs Free Energy 0.318690 Eh
Sum of electronic and zero-point Energies -1261.183123 Eh
Sum of electronic and thermal Energies -1261.161576 Eh
Sum of electronic and thermal Enthalpies -1261.160632 Eh
Sum of electronic and thermal Free Energies -1261.233923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 -3.6824 4.1263 5.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6183 -131.4700 -136.2085 -5.7813 2.6037 6.7064

JOB |

Energies

Energy Value Units
SCF Done: -1261.55261251 Eh

Energy Value Units
HF -1261.5526125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 -3.6824 4.1263 5.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6183 -131.4700 -136.2085 -5.7813 2.6037 6.7063

JOB |

Energies

Energy Value Units
SCF Done: -1261.55261251 Eh

Energy Value Units
HF -1261.5526125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2172 -3.6824 4.1263 5.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6183 -131.4700 -136.2085 -5.7813 2.6037 6.7063

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.61583815 Eh

Energy Value Units
HF -1261.6158382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2250 -3.6277 4.0870 5.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0327 -131.4823 -135.8741 -5.7919 2.6022 6.6445

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