GENERAL INFO

Title: bispyribac-Na_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431539
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: -1556.15132769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5647 0.9861 1.2211 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9504 -175.6638 -164.2151 0.8690 1.4424 10.4644

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132769 Eh
Zero-point correction 0.367169 Eh
Thermal correction to Energy 0.395510 Eh
Thermal correction to Enthalpy 0.396454 Eh
Thermal correction to Gibbs Free Energy 0.307003 Eh
Sum of electronic and zero-point Energies -1555.784158 Eh
Sum of electronic and thermal Energies -1555.755818 Eh
Sum of electronic and thermal Enthalpies -1555.754874 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
-0.5647 0.9861 1.2211 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9505 -175.6638 -164.2151 0.8690 1.4424 10.4644

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132769 Eh

Energy Value Units
HF -1556.1513277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5647 0.9861 1.2211 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9505 -175.6639 -164.2151 0.8690 1.4424 10.4644

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132769 Eh

Energy Value Units
HF -1556.1513277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5647 0.9861 1.2211 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9505 -175.6639 -164.2151 0.8690 1.4424 10.4644

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.26905913 Eh

Energy Value Units
HF -1556.2690591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5920 0.8464 1.1862 1.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1703 -174.3372 -164.0631 0.7650 1.6515 9.6517

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