GENERAL INFO

Title: pyriminobac-methyl_Z_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430962
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: -1275.20942684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7849 0.1318 5.0249 5.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1507 -127.7016 -148.0758 2.0710 9.7522 3.0107

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Energies

Energy Value Units
SCF Done: -1275.20942684 Eh
Zero-point correction 0.348719 Eh
Thermal correction to Energy 0.374624 Eh
Thermal correction to Enthalpy 0.375568 Eh
Thermal correction to Gibbs Free Energy 0.291610 Eh
Sum of electronic and zero-point Energies -1274.860707 Eh
Sum of electronic and thermal Energies -1274.834803 Eh
Sum of electronic and thermal Enthalpies -1274.833859 Eh
Sum of electronic and thermal Free Energies -1274.917817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7849 0.1318 5.0249 5.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1507 -127.7016 -148.0758 2.0709 9.7522 3.0107

JOB |

Energies

Energy Value Units
SCF Done: -1275.20942684 Eh

Energy Value Units
HF -1275.2094268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7849 0.1318 5.0249 5.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1507 -127.7016 -148.0758 2.0710 9.7522 3.0106

JOB |

Energies

Energy Value Units
SCF Done: -1275.20942684 Eh

Energy Value Units
HF -1275.2094268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7849 0.1318 5.0249 5.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1507 -127.7016 -148.0758 2.0710 9.7522 3.0106

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1275.30026639 Eh

Energy Value Units
HF -1275.3002664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7172 0.1182 5.0855 5.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9554 -127.8050 -147.6035 2.2310 9.5043 2.4241

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