GENERAL INFO

Title: thiabendazole_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397241
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -947.933015268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6288 3.0704 -0.0007 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8238 -79.7621 -93.2110 1.8287 0.0012 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -947.933015268 Eh
Zero-point correction 0.153149 Eh
Thermal correction to Energy 0.163422 Eh
Thermal correction to Enthalpy 0.164366 Eh
Thermal correction to Gibbs Free Energy 0.115834 Eh
Sum of electronic and zero-point Energies -947.779867 Eh
Sum of electronic and thermal Energies -947.769593 Eh
Sum of electronic and thermal Enthalpies -947.768649 Eh
Sum of electronic and thermal Free Energies -947.817181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6288 3.0704 -0.0007 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8238 -79.7621 -93.2110 1.8287 0.0012 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -947.933015268 Eh

Energy Value Units
HF -947.9330153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6288 3.0704 -0.0007 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8237 -79.7621 -93.2110 1.8287 0.0012 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -947.933015268 Eh

Energy Value Units
HF -947.9330153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6288 3.0704 -0.0007 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8237 -79.7621 -93.2110 1.8287 0.0012 -0.0007

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -947.981598668 Eh

Energy Value Units
HF -947.9815987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5885 3.0244 -0.0007 3.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5703 -79.5373 -92.7581 1.8703 0.0013 -0.0006

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