GENERAL INFO

Title: tebuthiuron_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403030
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H16N4OS
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: -1045.27580468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4922 -0.0022 -0.0282 5.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1344 -107.9099 -98.9853 17.4731 0.0788 -0.0830

JOB |

Energies

Energy Value Units
SCF Done: -1045.27580468 Eh
Zero-point correction 0.253618 Eh
Thermal correction to Energy 0.269258 Eh
Thermal correction to Enthalpy 0.270202 Eh
Thermal correction to Gibbs Free Energy 0.210276 Eh
Sum of electronic and zero-point Energies -1045.022187 Eh
Sum of electronic and thermal Energies -1045.006547 Eh
Sum of electronic and thermal Enthalpies -1045.005602 Eh
Sum of electronic and thermal Free Energies -1045.065529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4922 -0.0022 -0.0282 5.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1344 -107.9099 -98.9853 17.4731 0.0788 -0.0830

JOB |

Energies

Energy Value Units
SCF Done: -1045.27580468 Eh

Energy Value Units
HF -1045.2758047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4922 -0.0022 -0.0282 5.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1344 -107.9099 -98.9853 17.4731 0.0788 -0.0830

JOB |

Energies

Energy Value Units
SCF Done: -1045.27580468 Eh

Energy Value Units
HF -1045.2758047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4922 -0.0022 -0.0282 5.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1344 -107.9099 -98.9853 17.4731 0.0788 -0.0830

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1045.32781983 Eh

Energy Value Units
HF -1045.3278198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4985 -0.0120 -0.0268 5.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3718 -107.4127 -98.6126 17.1935 0.0728 -0.0819

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