GENERAL INFO

Title: methabenzthiazuron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403113
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11N3OS
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

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Energies

Energy Value Units
SCF Done: -1025.62695727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8029 3.8811 0.0038 6.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4093 -92.3406 -99.3934 15.1556 0.0178 0.0006

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Energies

Energy Value Units
SCF Done: -1025.62695727 Eh
Zero-point correction 0.201549 Eh
Thermal correction to Energy 0.214805 Eh
Thermal correction to Enthalpy 0.215749 Eh
Thermal correction to Gibbs Free Energy 0.160359 Eh
Sum of electronic and zero-point Energies -1025.425408 Eh
Sum of electronic and thermal Energies -1025.412152 Eh
Sum of electronic and thermal Enthalpies -1025.411208 Eh
Sum of electronic and thermal Free Energies -1025.466599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8029 3.8811 0.0038 6.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4092 -92.3406 -99.3934 15.1556 0.0178 0.0006

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Energies

Energy Value Units
SCF Done: -1025.62695727 Eh

Energy Value Units
HF -1025.6269573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8029 3.8811 0.0038 6.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4093 -92.3406 -99.3934 15.1556 0.0178 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1025.62695727 Eh

Energy Value Units
HF -1025.6269573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8029 3.8811 0.0038 6.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4093 -92.3406 -99.3934 15.1556 0.0178 0.0006

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1025.67972219 Eh

Energy Value Units
HF -1025.6797222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9158 3.8257 0.0036 6.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8863 -92.1599 -98.8758 14.7863 0.0167 0.0006

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