GENERAL INFO

Title: topramezone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377488
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1558.80093017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8321 1.9638 1.2700 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6801 -152.6403 -166.6954 -10.8310 -2.8423 -13.2501

JOB |

Energies

Energy Value Units
SCF Done: -1558.80093017 Eh
Zero-point correction 0.319542 Eh
Thermal correction to Energy 0.343582 Eh
Thermal correction to Enthalpy 0.344526 Eh
Thermal correction to Gibbs Free Energy 0.264468 Eh
Sum of electronic and zero-point Energies -1558.481388 Eh
Sum of electronic and thermal Energies -1558.457348 Eh
Sum of electronic and thermal Enthalpies -1558.456404 Eh
Sum of electronic and thermal Free Energies -1558.536462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8321 1.9638 1.2700 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6801 -152.6403 -166.6954 -10.8310 -2.8423 -13.2501

JOB |

Energies

Energy Value Units
SCF Done: -1558.80093017 Eh

Energy Value Units
HF -1558.8009302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8321 1.9638 1.2700 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6801 -152.6403 -166.6954 -10.8310 -2.8423 -13.2501

JOB |

Energies

Energy Value Units
SCF Done: -1558.80093017 Eh

Energy Value Units
HF -1558.8009302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8321 1.9638 1.2700 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6801 -152.6403 -166.6954 -10.8310 -2.8423 -13.2501

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1558.92447729 Eh

Energy Value Units
HF -1558.9244773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6653 1.9369 1.2007 7.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6489 -151.7317 -165.5616 -10.5822 -2.6041 -12.5608

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