GENERAL INFO

Title: tebuthiuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403032
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: -1045.27585154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9135 -1.5117 -0.0002 5.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5730 -94.7301 -98.7019 -11.7240 -0.0058 -0.0041

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Energies

Energy Value Units
SCF Done: -1045.27585154 Eh
Zero-point correction 0.254238 Eh
Thermal correction to Energy 0.270271 Eh
Thermal correction to Enthalpy 0.271215 Eh
Thermal correction to Gibbs Free Energy 0.209789 Eh
Sum of electronic and zero-point Energies -1045.021614 Eh
Sum of electronic and thermal Energies -1045.005581 Eh
Sum of electronic and thermal Enthalpies -1045.004637 Eh
Sum of electronic and thermal Free Energies -1045.066063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9135 -1.5116 -0.0002 5.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5730 -94.7301 -98.7019 -11.7240 -0.0058 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1045.27585154 Eh

Energy Value Units
HF -1045.2758515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9135 -1.5117 -0.0002 5.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5730 -94.7302 -98.7019 -11.7240 -0.0058 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1045.27585154 Eh

Energy Value Units
HF -1045.2758515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9135 -1.5117 -0.0002 5.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5730 -94.7302 -98.7019 -11.7240 -0.0058 -0.0041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1045.32727981 Eh

Energy Value Units
HF -1045.3272798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8634 -1.4666 0.0000 5.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3292 -94.5259 -98.2917 -11.6180 -0.0066 -0.0037

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