GENERAL INFO

Title: bispyribac-Na_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431543
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

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5649 0.9868 1.2218 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9473 -175.6638 -164.2181 0.8683 1.4380 10.4619

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132770 Eh
Zero-point correction 0.367170 Eh
Thermal correction to Energy 0.395511 Eh
Thermal correction to Enthalpy 0.396455 Eh
Thermal correction to Gibbs Free Energy 0.307004 Eh
Sum of electronic and zero-point Energies -1555.784158 Eh
Sum of electronic and thermal Energies -1555.755817 Eh
Sum of electronic and thermal Enthalpies -1555.754873 Eh
Sum of electronic and thermal Free Energies -1555.844324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5649 0.9868 1.2218 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9473 -175.6638 -164.2181 0.8683 1.4380 10.4619

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132770 Eh

Energy Value Units
HF -1556.1513277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5649 0.9868 1.2218 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9473 -175.6638 -164.2181 0.8683 1.4380 10.4619

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132770 Eh

Energy Value Units
HF -1556.1513277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5649 0.9868 1.2218 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9473 -175.6638 -164.2181 0.8683 1.4380 10.4619

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.26905937 Eh

Energy Value Units
HF -1556.2690594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5922 0.8471 1.1869 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1675 -174.3370 -164.0660 0.7644 1.6474 9.6494

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