GENERAL INFO

Title: thiophanate_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467371
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17N4O4S2
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: -1 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: -1860.65084412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 6.0510 -6.7775 9.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1760 -198.1192 -165.9260 18.1449 -4.4977 9.2033

JOB |

Energies

Energy Value Units
SCF Done: -1860.65084412 Eh
Zero-point correction 0.312326 Eh
Thermal correction to Energy 0.336320 Eh
Thermal correction to Enthalpy 0.337264 Eh
Thermal correction to Gibbs Free Energy 0.257231 Eh
Sum of electronic and zero-point Energies -1860.338518 Eh
Sum of electronic and thermal Energies -1860.314524 Eh
Sum of electronic and thermal Enthalpies -1860.313580 Eh
Sum of electronic and thermal Free Energies -1860.393613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 6.0510 -6.7775 9.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1760 -198.1192 -165.9260 18.1449 -4.4977 9.2033

JOB |

Energies

Energy Value Units
SCF Done: -1860.65084412 Eh

Energy Value Units
HF -1860.6508441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 6.0510 -6.7775 9.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1760 -198.1192 -165.9260 18.1449 -4.4977 9.2033

JOB |

Energies

Energy Value Units
SCF Done: -1860.65084412 Eh

Energy Value Units
HF -1860.6508441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 6.0510 -6.7775 9.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1760 -198.1192 -165.9260 18.1449 -4.4977 9.2033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.73326337 Eh

Energy Value Units
HF -1860.7332634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7453 6.1129 -6.7100 9.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6855 -197.8671 -165.2572 18.0017 -4.7718 9.1352

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