GENERAL INFO

Title: bispyribac-Na_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431529
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: -1556.17700622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9058 1.2950 2.5966 3.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6972 -171.7632 -157.0153 -2.2727 -4.8573 13.6655

JOB |

Energies

Energy Value Units
SCF Done: -1556.17700622 Eh
Zero-point correction 0.365664 Eh
Thermal correction to Energy 0.393985 Eh
Thermal correction to Enthalpy 0.394930 Eh
Thermal correction to Gibbs Free Energy 0.305814 Eh
Sum of electronic and zero-point Energies -1555.811343 Eh
Sum of electronic and thermal Energies -1555.783021 Eh
Sum of electronic and thermal Enthalpies -1555.782077 Eh
Sum of electronic and thermal Free Energies -1555.871192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9058 1.2950 2.5966 3.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6972 -171.7632 -157.0153 -2.2727 -4.8573 13.6655

JOB |

Energies

Energy Value Units
SCF Done: -1556.17700622 Eh

Energy Value Units
HF -1556.1770062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9058 1.2950 2.5966 3.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6972 -171.7632 -157.0153 -2.2727 -4.8573 13.6655

JOB |

Energies

Energy Value Units
SCF Done: -1556.17700622 Eh

Energy Value Units
HF -1556.1770062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9058 1.2950 2.5966 3.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6972 -171.7632 -157.0153 -2.2727 -4.8573 13.6655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.29073836 Eh

Energy Value Units
HF -1556.2907384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9636 1.1441 2.5405 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4247 -170.2168 -156.7661 -2.0477 -5.0024 12.7735

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