GENERAL INFO

Title: ethaboxam_CONF181_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397344
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16N4OS2
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: -1634.06907189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7085 -7.5760 0.7721 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1651 -160.2832 -144.8547 -14.8644 -3.6882 -5.5711

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Energies

Energy Value Units
SCF Done: -1634.06907189 Eh
Zero-point correction 0.285283 Eh
Thermal correction to Energy 0.307012 Eh
Thermal correction to Enthalpy 0.307956 Eh
Thermal correction to Gibbs Free Energy 0.230972 Eh
Sum of electronic and zero-point Energies -1633.783789 Eh
Sum of electronic and thermal Energies -1633.762060 Eh
Sum of electronic and thermal Enthalpies -1633.761116 Eh
Sum of electronic and thermal Free Energies -1633.838100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7085 -7.5760 0.7721 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1651 -160.2832 -144.8547 -14.8644 -3.6882 -5.5711

JOB |

Energies

Energy Value Units
SCF Done: -1634.06907189 Eh

Energy Value Units
HF -1634.0690719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7085 -7.5760 0.7721 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1652 -160.2832 -144.8547 -14.8644 -3.6882 -5.5711

JOB |

Energies

Energy Value Units
SCF Done: -1634.06907189 Eh

Energy Value Units
HF -1634.0690719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7085 -7.5760 0.7721 8.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1652 -160.2832 -144.8547 -14.8644 -3.6882 -5.5711

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1634.14285522 Eh

Energy Value Units
HF -1634.1428552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7068 -7.5926 0.7068 8.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1258 -159.6776 -144.3865 -14.6717 -3.7194 -5.6808

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