GENERAL INFO

Title: thiencarbazone-methyl_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430871
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: -2008.07491000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5360 2.7908 -9.5962 11.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4017 -146.6203 -164.7361 0.3100 -8.5218 -2.3402

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Energies

Energy Value Units
SCF Done: -2008.07491000 Eh
Zero-point correction 0.277538 Eh
Thermal correction to Energy 0.303140 Eh
Thermal correction to Enthalpy 0.304084 Eh
Thermal correction to Gibbs Free Energy 0.219479 Eh
Sum of electronic and zero-point Energies -2007.797372 Eh
Sum of electronic and thermal Energies -2007.771770 Eh
Sum of electronic and thermal Enthalpies -2007.770826 Eh
Sum of electronic and thermal Free Energies -2007.855431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5360 2.7908 -9.5962 11.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4016 -146.6203 -164.7361 0.3100 -8.5218 -2.3402

JOB |

Energies

Energy Value Units
SCF Done: -2008.07491000 Eh

Energy Value Units
HF -2008.07491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5360 2.7907 -9.5962 11.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4017 -146.6203 -164.7361 0.3100 -8.5218 -2.3402

JOB |

Energies

Energy Value Units
SCF Done: -2008.07491000 Eh

Energy Value Units
HF -2008.07491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5360 2.7907 -9.5962 11.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4017 -146.6203 -164.7361 0.3100 -8.5218 -2.3402

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2008.22222128 Eh

Energy Value Units
HF -2008.2222213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6002 2.8465 -9.3842 11.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9638 -146.2676 -163.5191 0.4629 -8.1271 -2.5074

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