GENERAL INFO

Title: Pirimicarb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387967
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: -799.770066948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 0.0811 -2.4492 3.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0931 -87.5126 -107.8338 -0.6383 8.0369 -2.0882

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Energies

Energy Value Units
SCF Done: -799.770066948 Eh
Zero-point correction 0.290583 Eh
Thermal correction to Energy 0.309937 Eh
Thermal correction to Enthalpy 0.310881 Eh
Thermal correction to Gibbs Free Energy 0.241589 Eh
Sum of electronic and zero-point Energies -799.479484 Eh
Sum of electronic and thermal Energies -799.460130 Eh
Sum of electronic and thermal Enthalpies -799.459185 Eh
Sum of electronic and thermal Free Energies -799.528478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 0.0811 -2.4492 3.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0930 -87.5126 -107.8338 -0.6383 8.0369 -2.0882

JOB |

Energies

Energy Value Units
SCF Done: -799.770066948 Eh

Energy Value Units
HF -799.7700669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 0.0811 -2.4492 3.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0931 -87.5126 -107.8338 -0.6383 8.0369 -2.0882

JOB |

Energies

Energy Value Units
SCF Done: -799.770066948 Eh

Energy Value Units
HF -799.7700669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 0.0811 -2.4492 3.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0931 -87.5126 -107.8338 -0.6383 8.0369 -2.0882

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -799.825443580 Eh

Energy Value Units
HF -799.8254436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6138 0.0378 -2.5199 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3427 -87.6796 -107.4866 -0.6368 7.9943 -1.9823

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