GENERAL INFO

Title: ethaboxam_CONF257_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397336
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: -1634.06456127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2737 8.8373 -0.4804 9.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7248 -162.3334 -143.1622 -19.7340 2.5783 7.6586

JOB |

Energies

Energy Value Units
SCF Done: -1634.06456127 Eh
Zero-point correction 0.284679 Eh
Thermal correction to Energy 0.306655 Eh
Thermal correction to Enthalpy 0.307599 Eh
Thermal correction to Gibbs Free Energy 0.229948 Eh
Sum of electronic and zero-point Energies -1633.779882 Eh
Sum of electronic and thermal Energies -1633.757906 Eh
Sum of electronic and thermal Enthalpies -1633.756962 Eh
Sum of electronic and thermal Free Energies -1633.834613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2737 8.8373 -0.4804 9.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7248 -162.3334 -143.1622 -19.7340 2.5783 7.6586

JOB |

Energies

Energy Value Units
SCF Done: -1634.06456127 Eh

Energy Value Units
HF -1634.0645613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2737 8.8373 -0.4804 9.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7248 -162.3334 -143.1622 -19.7340 2.5783 7.6586

JOB |

Energies

Energy Value Units
SCF Done: -1634.06456127 Eh

Energy Value Units
HF -1634.0645613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2737 8.8373 -0.4804 9.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7248 -162.3334 -143.1622 -19.7340 2.5783 7.6586

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1634.13831728 Eh

Energy Value Units
HF -1634.1383173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2592 8.8543 -0.5008 9.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7075 -161.8189 -142.7105 -19.5744 2.7165 7.7134

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