GENERAL INFO

Title: ethaboxam_CONF162_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397339
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1634.06636285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2446 8.3793 0.8081 8.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5108 -161.6473 -144.3500 -15.6533 5.3024 7.6254

JOB |

Energies

Energy Value Units
SCF Done: -1634.06636285 Eh
Zero-point correction 0.285021 Eh
Thermal correction to Energy 0.306768 Eh
Thermal correction to Enthalpy 0.307712 Eh
Thermal correction to Gibbs Free Energy 0.230661 Eh
Sum of electronic and zero-point Energies -1633.781342 Eh
Sum of electronic and thermal Energies -1633.759595 Eh
Sum of electronic and thermal Enthalpies -1633.758651 Eh
Sum of electronic and thermal Free Energies -1633.835702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2446 8.3793 0.8081 8.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5108 -161.6473 -144.3500 -15.6533 5.3024 7.6254

JOB |

Energies

Energy Value Units
SCF Done: -1634.06636285 Eh

Energy Value Units
HF -1634.0663629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2446 8.3793 0.8081 8.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5108 -161.6473 -144.3500 -15.6533 5.3024 7.6254

JOB |

Energies

Energy Value Units
SCF Done: -1634.06636285 Eh

Energy Value Units
HF -1634.0663629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2446 8.3793 0.8081 8.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5108 -161.6473 -144.3500 -15.6533 5.3024 7.6254

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1634.14002321 Eh

Energy Value Units
HF -1634.1400232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2439 8.4124 0.7427 8.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4121 -161.0088 -143.8831 -15.4800 5.2157 7.6875

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