GENERAL INFO

Title: bispyribac-Na_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431531
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: -1556.17625124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5660 2.2670 3.7459 5.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4465 -178.2597 -154.3191 -3.4781 -4.9997 -10.1852

JOB |

Energies

Energy Value Units
SCF Done: -1556.17625124 Eh
Zero-point correction 0.365432 Eh
Thermal correction to Energy 0.393961 Eh
Thermal correction to Enthalpy 0.394905 Eh
Thermal correction to Gibbs Free Energy 0.304801 Eh
Sum of electronic and zero-point Energies -1555.810819 Eh
Sum of electronic and thermal Energies -1555.782291 Eh
Sum of electronic and thermal Enthalpies -1555.781346 Eh
Sum of electronic and thermal Free Energies -1555.871451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5660 2.2670 3.7459 5.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4465 -178.2597 -154.3191 -3.4781 -4.9997 -10.1852

JOB |

Energies

Energy Value Units
SCF Done: -1556.17625124 Eh

Energy Value Units
HF -1556.1762512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5660 2.2670 3.7459 5.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4465 -178.2597 -154.3191 -3.4781 -4.9997 -10.1852

JOB |

Energies

Energy Value Units
SCF Done: -1556.17625124 Eh

Energy Value Units
HF -1556.1762512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5660 2.2670 3.7459 5.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4465 -178.2597 -154.3191 -3.4781 -4.9997 -10.1852

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.29007260 Eh

Energy Value Units
HF -1556.2900726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5860 2.4143 3.6614 5.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7777 -176.5167 -154.5018 -3.3133 -4.9320 -9.9916

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