GENERAL INFO

Title: thiophanate-methyl_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273707
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N4O4S2
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

JOB |

Energies

Energy Value Units
SCF Done: -1782.46467205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5644 0.0001 0.0013 7.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6094 -162.4635 -150.2356 0.0057 -0.0029 -20.6283

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Energies

Energy Value Units
SCF Done: -1782.46467205 Eh
Zero-point correction 0.269615 Eh
Thermal correction to Energy 0.291335 Eh
Thermal correction to Enthalpy 0.292279 Eh
Thermal correction to Gibbs Free Energy 0.216573 Eh
Sum of electronic and zero-point Energies -1782.195057 Eh
Sum of electronic and thermal Energies -1782.173337 Eh
Sum of electronic and thermal Enthalpies -1782.172393 Eh
Sum of electronic and thermal Free Energies -1782.248099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5644 0.0001 0.0013 7.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6094 -162.4635 -150.2356 0.0057 -0.0029 -20.6283

JOB |

Energies

Energy Value Units
SCF Done: -1782.46467205 Eh

Energy Value Units
HF -1782.4646721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5644 0.0001 0.0013 7.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6094 -162.4636 -150.2356 0.0057 -0.0029 -20.6283

JOB |

Energies

Energy Value Units
SCF Done: -1782.46467205 Eh

Energy Value Units
HF -1782.4646721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5644 0.0001 0.0013 7.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6094 -162.4636 -150.2356 0.0057 -0.0029 -20.6283

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1782.54509584 Eh

Energy Value Units
HF -1782.5450958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5798 0.0001 0.0012 7.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8208 -161.4982 -149.7379 0.0056 -0.0029 -20.4443

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