GENERAL INFO

Title: ethaboxam_CONF92_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397335
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: -1634.06440289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5943 -9.1600 -0.4308 11.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8396 -141.8429 -141.4891 1.0944 12.8389 -10.0161

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Energies

Energy Value Units
SCF Done: -1634.06440289 Eh
Zero-point correction 0.284299 Eh
Thermal correction to Energy 0.306297 Eh
Thermal correction to Enthalpy 0.307241 Eh
Thermal correction to Gibbs Free Energy 0.229868 Eh
Sum of electronic and zero-point Energies -1633.780104 Eh
Sum of electronic and thermal Energies -1633.758106 Eh
Sum of electronic and thermal Enthalpies -1633.757162 Eh
Sum of electronic and thermal Free Energies -1633.834535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5943 -9.1600 -0.4308 11.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8396 -141.8429 -141.4891 1.0944 12.8389 -10.0161

JOB |

Energies

Energy Value Units
SCF Done: -1634.06440289 Eh

Energy Value Units
HF -1634.0644029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5943 -9.1600 -0.4308 11.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8396 -141.8429 -141.4891 1.0944 12.8389 -10.0161

JOB |

Energies

Energy Value Units
SCF Done: -1634.06440289 Eh

Energy Value Units
HF -1634.0644029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5943 -9.1600 -0.4308 11.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8396 -141.8429 -141.4891 1.0944 12.8389 -10.0161

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1634.13794324 Eh

Energy Value Units
HF -1634.1379432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5878 -9.0927 -0.5052 11.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6452 -141.4037 -141.1834 1.4228 12.9283 -10.0565

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