GENERAL INFO

Title: tribenuron-methyl_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430807
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17N5O6S
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: -1705.57986994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5359 2.4928 -7.1062 7.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0220 -154.6640 -159.2711 -11.7979 22.8657 3.3025

JOB |

Energies

Energy Value Units
SCF Done: -1705.57986994 Eh
Zero-point correction 0.329021 Eh
Thermal correction to Energy 0.355045 Eh
Thermal correction to Enthalpy 0.355989 Eh
Thermal correction to Gibbs Free Energy 0.271711 Eh
Sum of electronic and zero-point Energies -1705.250849 Eh
Sum of electronic and thermal Energies -1705.224825 Eh
Sum of electronic and thermal Enthalpies -1705.223881 Eh
Sum of electronic and thermal Free Energies -1705.308159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5359 2.4928 -7.1062 7.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0220 -154.6640 -159.2711 -11.7979 22.8657 3.3025

JOB |

Energies

Energy Value Units
SCF Done: -1705.57986994 Eh

Energy Value Units
HF -1705.5798699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5359 2.4928 -7.1062 7.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0220 -154.6640 -159.2711 -11.7979 22.8657 3.3025

JOB |

Energies

Energy Value Units
SCF Done: -1705.57986994 Eh

Energy Value Units
HF -1705.5798699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5359 2.4928 -7.1062 7.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0220 -154.6640 -159.2711 -11.7979 22.8657 3.3025

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.72247723 Eh

Energy Value Units
HF -1705.7224772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5548 2.6148 -6.8236 7.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0156 -153.6150 -158.3765 -11.6694 22.4489 3.1794

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