GENERAL INFO

Title: cymoxanil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402588
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H10N4O3
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: -717.649303652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9473 -3.9394 0.4089 4.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4077 -99.4093 -81.0484 -35.7735 -0.0580 -2.0640

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Energies

Energy Value Units
SCF Done: -717.649303652 Eh
Zero-point correction 0.181553 Eh
Thermal correction to Energy 0.196759 Eh
Thermal correction to Enthalpy 0.197703 Eh
Thermal correction to Gibbs Free Energy 0.137219 Eh
Sum of electronic and zero-point Energies -717.467750 Eh
Sum of electronic and thermal Energies -717.452544 Eh
Sum of electronic and thermal Enthalpies -717.451600 Eh
Sum of electronic and thermal Free Energies -717.512084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9473 -3.9394 0.4089 4.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4077 -99.4093 -81.0484 -35.7735 -0.0580 -2.0640

JOB |

Energies

Energy Value Units
SCF Done: -717.649303652 Eh

Energy Value Units
HF -717.6493037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9473 -3.9394 0.4089 4.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4077 -99.4093 -81.0484 -35.7735 -0.0580 -2.0640

JOB |

Energies

Energy Value Units
SCF Done: -717.649303652 Eh

Energy Value Units
HF -717.6493037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9473 -3.9394 0.4089 4.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4077 -99.4093 -81.0484 -35.7735 -0.0580 -2.0640

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -717.697856514 Eh

Energy Value Units
HF -717.6978565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9682 -3.9125 0.3902 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9663 -99.2640 -80.7086 -35.5038 0.0134 -2.0540

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