GENERAL INFO

Title: thiencarbazone-methyl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430869
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: -2008.07491001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 2.7907 -9.5963 11.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3948 -146.6202 -164.7385 0.3124 -8.5227 -2.3404

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Energies

Energy Value Units
SCF Done: -2008.07491001 Eh
Zero-point correction 0.277536 Eh
Thermal correction to Energy 0.303139 Eh
Thermal correction to Enthalpy 0.304083 Eh
Thermal correction to Gibbs Free Energy 0.219472 Eh
Sum of electronic and zero-point Energies -2007.797374 Eh
Sum of electronic and thermal Energies -2007.771771 Eh
Sum of electronic and thermal Enthalpies -2007.770827 Eh
Sum of electronic and thermal Free Energies -2007.855438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 2.7907 -9.5963 11.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3948 -146.6202 -164.7385 0.3124 -8.5227 -2.3404

JOB |

Energies

Energy Value Units
SCF Done: -2008.07491001 Eh

Energy Value Units
HF -2008.07491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 2.7907 -9.5963 11.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3948 -146.6202 -164.7385 0.3124 -8.5227 -2.3404

JOB |

Energies

Energy Value Units
SCF Done: -2008.07491001 Eh

Energy Value Units
HF -2008.07491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5356 2.7907 -9.5963 11.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3948 -146.6202 -164.7385 0.3124 -8.5227 -2.3404

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2008.22222170 Eh

Energy Value Units
HF -2008.2222217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5999 2.8464 -9.3843 11.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9570 -146.2675 -163.5214 0.4651 -8.1280 -2.5076

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