GENERAL INFO

Title: tiadinil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400655
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

JOB |

Energies

Energy Value Units
SCF Done: -1523.31882987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8895 1.9933 0.4402 5.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6197 -114.8424 -113.8423 -7.0115 1.2740 1.5436

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Energies

Energy Value Units
SCF Done: -1523.31882987 Eh
Zero-point correction 0.196285 Eh
Thermal correction to Energy 0.212119 Eh
Thermal correction to Enthalpy 0.213063 Eh
Thermal correction to Gibbs Free Energy 0.150738 Eh
Sum of electronic and zero-point Energies -1523.122545 Eh
Sum of electronic and thermal Energies -1523.106711 Eh
Sum of electronic and thermal Enthalpies -1523.105767 Eh
Sum of electronic and thermal Free Energies -1523.168092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8895 1.9933 0.4402 5.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6197 -114.8424 -113.8423 -7.0115 1.2740 1.5436

JOB |

Energies

Energy Value Units
SCF Done: -1523.31882987 Eh

Energy Value Units
HF -1523.3188299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8895 1.9933 0.4402 5.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6197 -114.8424 -113.8423 -7.0115 1.2740 1.5436

JOB |

Energies

Energy Value Units
SCF Done: -1523.31882987 Eh

Energy Value Units
HF -1523.3188299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8895 1.9933 0.4402 5.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6197 -114.8424 -113.8423 -7.0115 1.2740 1.5436

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1523.38110272 Eh

Energy Value Units
HF -1523.3811027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7218 1.9968 0.4450 5.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2363 -114.5151 -113.3270 -7.2484 1.3097 1.6247

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