GENERAL INFO

Title: bispyribac-Na_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431540
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: -1556.15099209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5254 -1.0865 1.0157 1.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0716 -170.0860 -165.3334 -10.3559 -2.5420 1.6604

JOB |

Energies

Energy Value Units
SCF Done: -1556.15099209 Eh
Zero-point correction 0.367263 Eh
Thermal correction to Energy 0.395559 Eh
Thermal correction to Enthalpy 0.396503 Eh
Thermal correction to Gibbs Free Energy 0.307026 Eh
Sum of electronic and zero-point Energies -1555.783729 Eh
Sum of electronic and thermal Energies -1555.755433 Eh
Sum of electronic and thermal Enthalpies -1555.754489 Eh
Sum of electronic and thermal Free Energies -1555.843966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5254 -1.0865 1.0157 1.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0716 -170.0860 -165.3334 -10.3559 -2.5420 1.6604

JOB |

Energies

Energy Value Units
SCF Done: -1556.15099209 Eh

Energy Value Units
HF -1556.1509921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5254 -1.0865 1.0157 1.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0716 -170.0860 -165.3334 -10.3559 -2.5420 1.6604

JOB |

Energies

Energy Value Units
SCF Done: -1556.15099209 Eh

Energy Value Units
HF -1556.1509921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5254 -1.0865 1.0157 1.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0716 -170.0860 -165.3334 -10.3559 -2.5420 1.6604

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.26872369 Eh

Energy Value Units
HF -1556.2687237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5302 -1.0807 0.8708 1.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6591 -169.3541 -164.9309 -9.4004 -2.4186 1.6948

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