GENERAL INFO

Title: thiophanate_CONF195_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273717
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: -1861.12764715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6461 0.0007 0.0012 7.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2801 -167.3702 -168.8254 -0.0002 0.0010 19.1976

JOB |

Energies

Energy Value Units
SCF Done: -1861.12764715 Eh
Zero-point correction 0.325443 Eh
Thermal correction to Energy 0.349556 Eh
Thermal correction to Enthalpy 0.350500 Eh
Thermal correction to Gibbs Free Energy 0.270281 Eh
Sum of electronic and zero-point Energies -1860.802205 Eh
Sum of electronic and thermal Energies -1860.778091 Eh
Sum of electronic and thermal Enthalpies -1860.777147 Eh
Sum of electronic and thermal Free Energies -1860.857366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6461 0.0007 0.0012 7.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2801 -167.3702 -168.8254 -0.0002 0.0010 19.1976

JOB |

Energies

Energy Value Units
SCF Done: -1861.12764715 Eh

Energy Value Units
HF -1861.1276472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6461 0.0007 0.0012 7.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2801 -167.3702 -168.8254 -0.0002 0.0010 19.1976

JOB |

Energies

Energy Value Units
SCF Done: -1861.12764715 Eh

Energy Value Units
HF -1861.1276472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6461 0.0007 0.0012 7.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2801 -167.3702 -168.8254 -0.0002 0.0010 19.1976

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1861.21191458 Eh

Energy Value Units
HF -1861.2119146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6610 0.0007 0.0012 7.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3269 -166.6731 -168.3679 -0.0001 0.0011 19.1039

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