GENERAL INFO

Title: tribenuron-methyl_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430805
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: -1705.58160234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9584 3.6374 -6.4051 8.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5192 -175.3119 -162.4682 2.6591 -16.2902 -7.1218

JOB |

Energies

Energy Value Units
SCF Done: -1705.58160234 Eh
Zero-point correction 0.329530 Eh
Thermal correction to Energy 0.355351 Eh
Thermal correction to Enthalpy 0.356295 Eh
Thermal correction to Gibbs Free Energy 0.272903 Eh
Sum of electronic and zero-point Energies -1705.252072 Eh
Sum of electronic and thermal Energies -1705.226252 Eh
Sum of electronic and thermal Enthalpies -1705.225307 Eh
Sum of electronic and thermal Free Energies -1705.308699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9584 3.6374 -6.4051 8.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5192 -175.3119 -162.4682 2.6591 -16.2902 -7.1218

JOB |

Energies

Energy Value Units
SCF Done: -1705.58160234 Eh

Energy Value Units
HF -1705.5816023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9584 3.6374 -6.4051 8.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5192 -175.3119 -162.4682 2.6591 -16.2902 -7.1218

JOB |

Energies

Energy Value Units
SCF Done: -1705.58160234 Eh

Energy Value Units
HF -1705.5816023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9584 3.6374 -6.4051 8.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5192 -175.3119 -162.4682 2.6591 -16.2902 -7.1218

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.72446733 Eh

Energy Value Units
HF -1705.7244673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0917 3.5215 -6.1287 8.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7889 -174.2717 -161.5611 2.9430 -15.8615 -7.2056

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