GENERAL INFO

Title: thiophanate_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273714
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: -1861.12680444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8692 -3.0185 -4.2602 11.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8362 -152.2583 -170.2402 -18.7339 -10.6547 -3.1913

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680444 Eh
Zero-point correction 0.325778 Eh
Thermal correction to Energy 0.349844 Eh
Thermal correction to Enthalpy 0.350789 Eh
Thermal correction to Gibbs Free Energy 0.271167 Eh
Sum of electronic and zero-point Energies -1860.801027 Eh
Sum of electronic and thermal Energies -1860.776960 Eh
Sum of electronic and thermal Enthalpies -1860.776016 Eh
Sum of electronic and thermal Free Energies -1860.855637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8692 -3.0185 -4.2602 11.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8362 -152.2583 -170.2402 -18.7339 -10.6547 -3.1913

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680444 Eh

Energy Value Units
HF -1861.1268044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8692 -3.0185 -4.2602 11.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8362 -152.2583 -170.2402 -18.7339 -10.6547 -3.1913

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680444 Eh

Energy Value Units
HF -1861.1268044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8692 -3.0185 -4.2602 11.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8362 -152.2583 -170.2402 -18.7339 -10.6547 -3.1913

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.21126601 Eh

Energy Value Units
HF -1861.211266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8666 -2.9039 -4.1562 11.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9541 -151.5800 -169.5751 -18.5398 -10.6572 -3.2241

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