GENERAL INFO

Title: thiabendazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251547
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
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: -947.933015452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6287 3.0709 0.0005 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8261 -79.7612 -93.2112 -1.8274 -0.0033 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -947.933015452 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 0.115837 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 -947.817179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6287 3.0709 0.0005 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8262 -79.7612 -93.2112 -1.8274 -0.0033 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -947.933015452 Eh

Energy Value Units
HF -947.9330155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6287 3.0709 0.0005 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8261 -79.7612 -93.2112 -1.8274 -0.0033 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -947.933015452 Eh

Energy Value Units
HF -947.9330155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6287 3.0709 0.0005 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8261 -79.7612 -93.2112 -1.8274 -0.0033 0.0015

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -947.981597560 Eh

Energy Value Units
HF -947.9815976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5883 3.0249 0.0005 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5724 -79.5364 -92.7583 -1.8691 -0.0031 0.0015

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