GENERAL INFO

Title: ethaboxam_CONF190_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397337
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: -1634.06557951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5966 -2.0485 4.7427 8.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9443 -140.5152 -143.4496 -11.7240 11.0328 1.8090

JOB |

Energies

Energy Value Units
SCF Done: -1634.06557951 Eh
Zero-point correction 0.284814 Eh
Thermal correction to Energy 0.306724 Eh
Thermal correction to Enthalpy 0.307668 Eh
Thermal correction to Gibbs Free Energy 0.229800 Eh
Sum of electronic and zero-point Energies -1633.780765 Eh
Sum of electronic and thermal Energies -1633.758855 Eh
Sum of electronic and thermal Enthalpies -1633.757911 Eh
Sum of electronic and thermal Free Energies -1633.835780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5966 -2.0485 4.7427 8.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9443 -140.5152 -143.4496 -11.7240 11.0328 1.8090

JOB |

Energies

Energy Value Units
SCF Done: -1634.06557951 Eh

Energy Value Units
HF -1634.0655795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5966 -2.0485 4.7427 8.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9443 -140.5152 -143.4496 -11.7240 11.0328 1.8090

JOB |

Energies

Energy Value Units
SCF Done: -1634.06557951 Eh

Energy Value Units
HF -1634.0655795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5966 -2.0484 4.7427 8.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9443 -140.5152 -143.4496 -11.7239 11.0328 1.8090

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1634.13928129 Eh

Energy Value Units
HF -1634.1392813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6032 -2.0506 4.7355 8.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9283 -140.0494 -142.9463 -12.0014 10.9044 1.7735

Report data Creative Commons License
This HTML file Creative Commons License