GENERAL INFO

Title: topramezone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377493
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17N3O5S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1120 1.9970 1.0562 6.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6081 -153.8429 -165.7121 -10.1815 -2.8521 -12.2632

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Energies

Energy Value Units
SCF Done: -1558.79671464 Eh
Zero-point correction 0.319264 Eh
Thermal correction to Energy 0.343222 Eh
Thermal correction to Enthalpy 0.344166 Eh
Thermal correction to Gibbs Free Energy 0.264117 Eh
Sum of electronic and zero-point Energies -1558.477451 Eh
Sum of electronic and thermal Energies -1558.453493 Eh
Sum of electronic and thermal Enthalpies -1558.452549 Eh
Sum of electronic and thermal Free Energies -1558.532598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1120 1.9970 1.0562 6.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6081 -153.8429 -165.7121 -10.1815 -2.8521 -12.2632

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671464 Eh

Energy Value Units
HF -1558.7967146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1120 1.9970 1.0562 6.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6081 -153.8429 -165.7121 -10.1815 -2.8521 -12.2632

JOB |

Energies

Energy Value Units
SCF Done: -1558.79671464 Eh

Energy Value Units
HF -1558.7967146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1120 1.9970 1.0562 6.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6081 -153.8429 -165.7121 -10.1815 -2.8521 -12.2632

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.92135915 Eh

Energy Value Units
HF -1558.9213591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9500 1.9682 0.9950 6.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7564 -152.9054 -164.5558 -9.9403 -2.6616 -11.6087

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