GENERAL INFO

Title: ethaboxam_CONF239_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397341
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: -1634.06791044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 7.6489 0.7071 8.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7097 -161.3729 -143.4663 -19.7078 4.1365 5.0112

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Energies

Energy Value Units
SCF Done: -1634.06791044 Eh
Zero-point correction 0.284877 Eh
Thermal correction to Energy 0.306808 Eh
Thermal correction to Enthalpy 0.307752 Eh
Thermal correction to Gibbs Free Energy 0.229743 Eh
Sum of electronic and zero-point Energies -1633.783033 Eh
Sum of electronic and thermal Energies -1633.761103 Eh
Sum of electronic and thermal Enthalpies -1633.760159 Eh
Sum of electronic and thermal Free Energies -1633.838167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 7.6489 0.7071 8.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7097 -161.3729 -143.4663 -19.7078 4.1365 5.0112

JOB |

Energies

Energy Value Units
SCF Done: -1634.06791044 Eh

Energy Value Units
HF -1634.0679104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 7.6489 0.7071 8.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7097 -161.3729 -143.4663 -19.7078 4.1365 5.0112

JOB |

Energies

Energy Value Units
SCF Done: -1634.06791044 Eh

Energy Value Units
HF -1634.0679104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4613 7.6489 0.7071 8.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7097 -161.3729 -143.4663 -19.7078 4.1365 5.0112

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1634.14175262 Eh

Energy Value Units
HF -1634.1417526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4490 7.6572 0.6521 8.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7051 -160.9065 -142.9979 -19.4693 4.2115 5.1222

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