GENERAL INFO

Title: tebuthiuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403031
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: -1045.27719169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9919 -1.5743 -0.0062 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1341 -94.4016 -98.7421 11.4625 0.0019 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1045.27719169 Eh
Zero-point correction 0.254268 Eh
Thermal correction to Energy 0.271110 Eh
Thermal correction to Enthalpy 0.272054 Eh
Thermal correction to Gibbs Free Energy 0.208511 Eh
Sum of electronic and zero-point Energies -1045.022923 Eh
Sum of electronic and thermal Energies -1045.006082 Eh
Sum of electronic and thermal Enthalpies -1045.005137 Eh
Sum of electronic and thermal Free Energies -1045.068681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9919 -1.5743 -0.0062 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1341 -94.4016 -98.7421 11.4625 0.0019 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1045.27719169 Eh

Energy Value Units
HF -1045.2771917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9919 -1.5743 -0.0062 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1341 -94.4016 -98.7421 11.4625 0.0019 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1045.27719169 Eh

Energy Value Units
HF -1045.2771917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9919 -1.5743 -0.0062 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1341 -94.4016 -98.7421 11.4625 0.0019 -0.0181

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1045.32863460 Eh

Energy Value Units
HF -1045.3286346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9466 -1.5188 -0.0061 5.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9408 -94.1489 -98.3325 11.3903 0.0026 -0.0175

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