GENERAL INFO

Title: pyriminobac-methyl_E_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430975
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19N3O6
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: -1275.20806687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9540 -1.8102 -1.4864 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9885 -120.2170 -145.4990 2.0674 -3.9571 3.5477

JOB |

Energies

Energy Value Units
SCF Done: -1275.20806687 Eh
Zero-point correction 0.348430 Eh
Thermal correction to Energy 0.374532 Eh
Thermal correction to Enthalpy 0.375477 Eh
Thermal correction to Gibbs Free Energy 0.290149 Eh
Sum of electronic and zero-point Energies -1274.859636 Eh
Sum of electronic and thermal Energies -1274.833534 Eh
Sum of electronic and thermal Enthalpies -1274.832590 Eh
Sum of electronic and thermal Free Energies -1274.917918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9540 -1.8102 -1.4864 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9885 -120.2170 -145.4990 2.0674 -3.9571 3.5477

JOB |

Energies

Energy Value Units
SCF Done: -1275.20806687 Eh

Energy Value Units
HF -1275.2080669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9540 -1.8102 -1.4864 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9885 -120.2170 -145.4990 2.0674 -3.9571 3.5477

JOB |

Energies

Energy Value Units
SCF Done: -1275.20806687 Eh

Energy Value Units
HF -1275.2080669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9540 -1.8102 -1.4864 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9885 -120.2170 -145.4990 2.0674 -3.9571 3.5477

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.29868237 Eh

Energy Value Units
HF -1275.2986824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9018 -1.7940 -1.5193 4.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3718 -120.7298 -144.8170 1.9146 -3.2002 3.1150

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