GENERAL INFO

Title: pyriminobac-methyl_E_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430977
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: -1275.20806681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9545 -1.8095 -1.4861 4.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9935 -120.2189 -145.4963 -2.0695 3.9476 3.5445

JOB |

Energies

Energy Value Units
SCF Done: -1275.20806681 Eh
Zero-point correction 0.348428 Eh
Thermal correction to Energy 0.374530 Eh
Thermal correction to Enthalpy 0.375475 Eh
Thermal correction to Gibbs Free Energy 0.290149 Eh
Sum of electronic and zero-point Energies -1274.859638 Eh
Sum of electronic and thermal Energies -1274.833536 Eh
Sum of electronic and thermal Enthalpies -1274.832592 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
3.9545 -1.8095 -1.4861 4.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9935 -120.2189 -145.4963 -2.0695 3.9476 3.5445

JOB |

Energies

Energy Value Units
SCF Done: -1275.20806681 Eh

Energy Value Units
HF -1275.2080668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9545 -1.8095 -1.4861 4.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9935 -120.2189 -145.4963 -2.0695 3.9476 3.5445

JOB |

Energies

Energy Value Units
SCF Done: -1275.20806681 Eh

Energy Value Units
HF -1275.2080668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9545 -1.8095 -1.4861 4.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9935 -120.2189 -145.4963 -2.0695 3.9476 3.5445

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.29868176 Eh

Energy Value Units
HF -1275.2986818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9024 -1.7933 -1.5191 4.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3769 -120.7317 -144.8143 -1.9166 3.1907 3.1122

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