GENERAL INFO

Title: thiabendazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397242
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H7N3S
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: -947.933733893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5325 2.8492 -0.0008 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8554 -79.9788 -93.1511 1.5472 0.0013 -0.0006

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Energies

Energy Value Units
SCF Done: -947.933733893 Eh
Zero-point correction 0.153154 Eh
Thermal correction to Energy 0.163408 Eh
Thermal correction to Enthalpy 0.164352 Eh
Thermal correction to Gibbs Free Energy 0.115977 Eh
Sum of electronic and zero-point Energies -947.780580 Eh
Sum of electronic and thermal Energies -947.770326 Eh
Sum of electronic and thermal Enthalpies -947.769382 Eh
Sum of electronic and thermal Free Energies -947.817756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5325 2.8492 -0.0008 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8554 -79.9788 -93.1511 1.5472 0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -947.933733893 Eh

Energy Value Units
HF -947.9337339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5325 2.8491 -0.0008 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8553 -79.9788 -93.1511 1.5472 0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -947.933733893 Eh

Energy Value Units
HF -947.9337339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5325 2.8491 -0.0008 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8553 -79.9788 -93.1511 1.5472 0.0013 -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: -947.982409364 Eh

Energy Value Units
HF -947.9824094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4874 2.7979 -0.0008 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6157 -79.7820 -92.6837 1.5861 0.0013 -0.0005

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