GENERAL INFO

Title: thiophanate_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273715
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: -1861.12680431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8694 -3.0174 -4.2617 11.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8145 -152.2817 -170.2427 18.7203 10.6682 -3.1906

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680431 Eh
Zero-point correction 0.325777 Eh
Thermal correction to Energy 0.349845 Eh
Thermal correction to Enthalpy 0.350789 Eh
Thermal correction to Gibbs Free Energy 0.271161 Eh
Sum of electronic and zero-point Energies -1860.801027 Eh
Sum of electronic and thermal Energies -1860.776959 Eh
Sum of electronic and thermal Enthalpies -1860.776015 Eh
Sum of electronic and thermal Free Energies -1860.855643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8694 -3.0174 -4.2617 11.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8145 -152.2817 -170.2427 18.7203 10.6682 -3.1906

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680431 Eh

Energy Value Units
HF -1861.1268043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8694 -3.0174 -4.2617 11.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8145 -152.2817 -170.2427 18.7203 10.6682 -3.1906

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680431 Eh

Energy Value Units
HF -1861.1268043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8694 -3.0174 -4.2617 11.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8145 -152.2817 -170.2427 18.7203 10.6682 -3.1906

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.21126623 Eh

Energy Value Units
HF -1861.2112662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8668 -2.9028 -4.1576 11.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9326 -151.6034 -169.5775 18.5270 10.6704 -3.2233

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