GENERAL INFO

Title: thiophanate_CONF202_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397213
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N4O4S2
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: -1861.12746387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4074 0.5186 -0.0663 8.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4554 -165.8934 -169.5456 4.7597 1.9342 -24.0514

JOB |

Energies

Energy Value Units
SCF Done: -1861.12746387 Eh
Zero-point correction 0.325888 Eh
Thermal correction to Energy 0.350067 Eh
Thermal correction to Enthalpy 0.351011 Eh
Thermal correction to Gibbs Free Energy 0.270068 Eh
Sum of electronic and zero-point Energies -1860.801576 Eh
Sum of electronic and thermal Energies -1860.777397 Eh
Sum of electronic and thermal Enthalpies -1860.776453 Eh
Sum of electronic and thermal Free Energies -1860.857396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4074 0.5186 -0.0663 8.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4554 -165.8934 -169.5456 4.7597 1.9342 -24.0514

JOB |

Energies

Energy Value Units
SCF Done: -1861.12746387 Eh

Energy Value Units
HF -1861.1274639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4074 0.5186 -0.0663 8.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4554 -165.8934 -169.5456 4.7597 1.9343 -24.0514

JOB |

Energies

Energy Value Units
SCF Done: -1861.12746387 Eh

Energy Value Units
HF -1861.1274639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4074 0.5186 -0.0663 8.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4554 -165.8934 -169.5456 4.7597 1.9343 -24.0514

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.21171597 Eh

Energy Value Units
HF -1861.211716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4433 0.5257 -0.0711 8.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4940 -164.9499 -169.0092 4.6818 1.9176 -23.8607

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