GENERAL INFO

Title: Buprofezin_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344380
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

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Energies

Energy Value Units
SCF Done: -1261.55401236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1626 -3.9352 -3.7669 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6641 -141.4033 -126.4325 -9.3220 -3.6262 -3.5795

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Energies

Energy Value Units
SCF Done: -1261.55401236 Eh
Zero-point correction 0.369398 Eh
Thermal correction to Energy 0.391000 Eh
Thermal correction to Enthalpy 0.391945 Eh
Thermal correction to Gibbs Free Energy 0.318198 Eh
Sum of electronic and zero-point Energies -1261.184614 Eh
Sum of electronic and thermal Energies -1261.163012 Eh
Sum of electronic and thermal Enthalpies -1261.162068 Eh
Sum of electronic and thermal Free Energies -1261.235814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1626 -3.9352 -3.7669 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6641 -141.4033 -126.4325 -9.3220 -3.6262 -3.5795

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Energies

Energy Value Units
SCF Done: -1261.55401236 Eh

Energy Value Units
HF -1261.5540124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1626 -3.9352 -3.7669 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6640 -141.4033 -126.4325 -9.3220 -3.6262 -3.5795

JOB |

Energies

Energy Value Units
SCF Done: -1261.55401236 Eh

Energy Value Units
HF -1261.5540124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1626 -3.9352 -3.7669 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6640 -141.4033 -126.4325 -9.3220 -3.6262 -3.5795

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1261.61736192 Eh

Energy Value Units
HF -1261.6173619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1469 -3.8813 -3.7443 5.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0183 -141.1622 -126.3470 -9.2422 -3.5876 -3.5747

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