GENERAL INFO

Title: bispyribac-Na_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431532
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18N4O8
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: -1556.17700638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 1.2961 2.5943 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7164 -171.7427 -157.0329 -2.2837 -4.8568 13.6752

JOB |

Energies

Energy Value Units
SCF Done: -1556.17700638 Eh
Zero-point correction 0.365669 Eh
Thermal correction to Energy 0.393988 Eh
Thermal correction to Enthalpy 0.394932 Eh
Thermal correction to Gibbs Free Energy 0.305826 Eh
Sum of electronic and zero-point Energies -1555.811338 Eh
Sum of electronic and thermal Energies -1555.783019 Eh
Sum of electronic and thermal Enthalpies -1555.782074 Eh
Sum of electronic and thermal Free Energies -1555.871181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 1.2961 2.5943 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7164 -171.7427 -157.0329 -2.2837 -4.8568 13.6752

JOB |

Energies

Energy Value Units
SCF Done: -1556.17700638 Eh

Energy Value Units
HF -1556.1770064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 1.2961 2.5943 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7164 -171.7427 -157.0329 -2.2837 -4.8568 13.6752

JOB |

Energies

Energy Value Units
SCF Done: -1556.17700638 Eh

Energy Value Units
HF -1556.1770064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 1.2961 2.5943 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7164 -171.7427 -157.0329 -2.2837 -4.8568 13.6752

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.29073925 Eh

Energy Value Units
HF -1556.2907392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9645 1.1452 2.5383 2.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4430 -170.1977 -156.7827 -2.0585 -5.0021 12.7827

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