GENERAL INFO

Title: thiencarbazone-methyl_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430872
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N4O7S2
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

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Energies

Energy Value Units
SCF Done: -2008.07491002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5344 2.7890 -9.5945 11.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3790 -146.6173 -164.7388 0.3146 -8.5242 -2.3405

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Energies

Energy Value Units
SCF Done: -2008.07491002 Eh
Zero-point correction 0.277535 Eh
Thermal correction to Energy 0.303138 Eh
Thermal correction to Enthalpy 0.304082 Eh
Thermal correction to Gibbs Free Energy 0.219465 Eh
Sum of electronic and zero-point Energies -2007.797375 Eh
Sum of electronic and thermal Energies -2007.771772 Eh
Sum of electronic and thermal Enthalpies -2007.770828 Eh
Sum of electronic and thermal Free Energies -2007.855445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5344 2.7890 -9.5944 11.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3790 -146.6173 -164.7388 0.3146 -8.5242 -2.3405

JOB |

Energies

Energy Value Units
SCF Done: -2008.07491002 Eh

Energy Value Units
HF -2008.07491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5344 2.7890 -9.5944 11.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3790 -146.6173 -164.7388 0.3146 -8.5242 -2.3405

JOB |

Energies

Energy Value Units
SCF Done: -2008.07491002 Eh

Energy Value Units
HF -2008.07491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5344 2.7890 -9.5944 11.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3790 -146.6173 -164.7388 0.3146 -8.5242 -2.3405

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2008.22222331 Eh

Energy Value Units
HF -2008.2222233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5987 2.8447 -9.3825 11.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9412 -146.2648 -163.5218 0.4671 -8.1294 -2.5075

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