GENERAL INFO

Title: Pirimicarb_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387968
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H18N4O2
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: -799.770012167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5433 0.8836 4.0359 4.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7065 -89.5295 -107.9450 3.2214 5.6279 0.4341

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Energies

Energy Value Units
SCF Done: -799.770012167 Eh
Zero-point correction 0.290512 Eh
Thermal correction to Energy 0.309909 Eh
Thermal correction to Enthalpy 0.310854 Eh
Thermal correction to Gibbs Free Energy 0.241346 Eh
Sum of electronic and zero-point Energies -799.479500 Eh
Sum of electronic and thermal Energies -799.460103 Eh
Sum of electronic and thermal Enthalpies -799.459159 Eh
Sum of electronic and thermal Free Energies -799.528666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5433 0.8836 4.0359 4.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7065 -89.5295 -107.9450 3.2214 5.6279 0.4341

JOB |

Energies

Energy Value Units
SCF Done: -799.770012167 Eh

Energy Value Units
HF -799.7700122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5433 0.8836 4.0359 4.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7065 -89.5295 -107.9450 3.2214 5.6279 0.4341

JOB |

Energies

Energy Value Units
SCF Done: -799.770012167 Eh

Energy Value Units
HF -799.7700122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5433 0.8836 4.0359 4.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7065 -89.5295 -107.9450 3.2214 5.6279 0.4341

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -799.825364535 Eh

Energy Value Units
HF -799.8253645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4845 0.7892 4.0318 4.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0925 -89.5794 -107.5990 3.0200 5.7560 0.4256

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