GENERAL INFO

Title: tiadinil_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270872
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1523.31787533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0327 7.7831 -0.9703 8.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7926 -109.9322 -112.7374 -6.4544 3.4396 -0.0540

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Energies

Energy Value Units
SCF Done: -1523.31787533 Eh
Zero-point correction 0.195997 Eh
Thermal correction to Energy 0.211914 Eh
Thermal correction to Enthalpy 0.212858 Eh
Thermal correction to Gibbs Free Energy 0.150490 Eh
Sum of electronic and zero-point Energies -1523.121878 Eh
Sum of electronic and thermal Energies -1523.105961 Eh
Sum of electronic and thermal Enthalpies -1523.105017 Eh
Sum of electronic and thermal Free Energies -1523.167385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0327 7.7831 -0.9703 8.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7926 -109.9322 -112.7374 -6.4544 3.4396 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -1523.31787533 Eh

Energy Value Units
HF -1523.3178753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0327 7.7831 -0.9703 8.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7926 -109.9322 -112.7374 -6.4544 3.4396 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -1523.31787533 Eh

Energy Value Units
HF -1523.3178753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0327 7.7831 -0.9703 8.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7926 -109.9322 -112.7374 -6.4544 3.4396 -0.0540

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1523.37981804 Eh

Energy Value Units
HF -1523.379818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8625 7.7416 -0.9580 8.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3502 -109.7238 -112.2446 -6.3314 3.4325 0.0705

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