GENERAL INFO

Title: Pirimicarb_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387965
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: -799.770108655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8957 1.0443 -2.5868 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2476 -89.5255 -107.9117 -3.7407 8.5320 -1.4763

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Energies

Energy Value Units
SCF Done: -799.770108655 Eh
Zero-point correction 0.290538 Eh
Thermal correction to Energy 0.309935 Eh
Thermal correction to Enthalpy 0.310880 Eh
Thermal correction to Gibbs Free Energy 0.241257 Eh
Sum of electronic and zero-point Energies -799.479570 Eh
Sum of electronic and thermal Energies -799.460173 Eh
Sum of electronic and thermal Enthalpies -799.459229 Eh
Sum of electronic and thermal Free Energies -799.528852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8957 1.0443 -2.5868 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2476 -89.5255 -107.9117 -3.7407 8.5320 -1.4763

JOB |

Energies

Energy Value Units
SCF Done: -799.770108655 Eh

Energy Value Units
HF -799.7701087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8957 1.0443 -2.5868 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2476 -89.5255 -107.9117 -3.7407 8.5320 -1.4763

JOB |

Energies

Energy Value Units
SCF Done: -799.770108655 Eh

Energy Value Units
HF -799.7701087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8957 1.0443 -2.5868 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2476 -89.5255 -107.9117 -3.7407 8.5320 -1.4763

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -799.825458582 Eh

Energy Value Units
HF -799.8254586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8290 0.9531 -2.6506 3.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5712 -89.5855 -107.5731 -3.5336 8.4610 -1.3703

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