GENERAL INFO

Title: tiadinil_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270873
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10ClN3OS
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: -1523.31898931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8047 1.9534 0.9314 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4273 -116.2941 -112.4681 -6.7267 1.8628 0.8270

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Energies

Energy Value Units
SCF Done: -1523.31898931 Eh
Zero-point correction 0.196167 Eh
Thermal correction to Energy 0.212065 Eh
Thermal correction to Enthalpy 0.213009 Eh
Thermal correction to Gibbs Free Energy 0.151058 Eh
Sum of electronic and zero-point Energies -1523.122823 Eh
Sum of electronic and thermal Energies -1523.106924 Eh
Sum of electronic and thermal Enthalpies -1523.105980 Eh
Sum of electronic and thermal Free Energies -1523.167932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8047 1.9534 0.9314 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4273 -116.2941 -112.4681 -6.7267 1.8628 0.8269

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Energies

Energy Value Units
SCF Done: -1523.31898931 Eh

Energy Value Units
HF -1523.3189893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8047 1.9534 0.9314 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4274 -116.2941 -112.4681 -6.7267 1.8628 0.8270

JOB |

Energies

Energy Value Units
SCF Done: -1523.31898931 Eh

Energy Value Units
HF -1523.3189893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8047 1.9534 0.9314 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4274 -116.2941 -112.4681 -6.7267 1.8628 0.8270

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1523.38108788 Eh

Energy Value Units
HF -1523.3810879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6324 1.9574 0.9271 5.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0468 -115.9576 -111.9793 -6.9751 1.8911 0.9440

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