GENERAL INFO

Title: thiophanate_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273718
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: -1861.12680436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8664 -3.0187 -4.2627 11.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8336 -152.2664 -170.2387 18.7348 10.6633 -3.1976

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680436 Eh
Zero-point correction 0.325777 Eh
Thermal correction to Energy 0.349844 Eh
Thermal correction to Enthalpy 0.350788 Eh
Thermal correction to Gibbs Free Energy 0.271170 Eh
Sum of electronic and zero-point Energies -1860.801027 Eh
Sum of electronic and thermal Energies -1860.776961 Eh
Sum of electronic and thermal Enthalpies -1860.776017 Eh
Sum of electronic and thermal Free Energies -1860.855634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8664 -3.0187 -4.2627 11.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8336 -152.2665 -170.2387 18.7348 10.6633 -3.1976

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680436 Eh

Energy Value Units
HF -1861.1268044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8664 -3.0187 -4.2627 11.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8336 -152.2664 -170.2387 18.7348 10.6633 -3.1976

JOB |

Energies

Energy Value Units
SCF Done: -1861.12680436 Eh

Energy Value Units
HF -1861.1268044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8664 -3.0187 -4.2627 11.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8336 -152.2664 -170.2387 18.7348 10.6633 -3.1976

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.21126463 Eh

Energy Value Units
HF -1861.2112646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8637 -2.9042 -4.1586 11.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9517 -151.5883 -169.5736 18.5409 10.6658 -3.2304

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