GENERAL INFO

Title: tiadinil_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400652
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10ClN3OS
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: -1523.31700321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1305 5.3744 1.0988 8.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7821 -117.6280 -113.9771 -7.4265 -4.5398 9.7819

JOB |

Energies

Energy Value Units
SCF Done: -1523.31700321 Eh
Zero-point correction 0.195702 Eh
Thermal correction to Energy 0.211519 Eh
Thermal correction to Enthalpy 0.212463 Eh
Thermal correction to Gibbs Free Energy 0.151341 Eh
Sum of electronic and zero-point Energies -1523.121302 Eh
Sum of electronic and thermal Energies -1523.105484 Eh
Sum of electronic and thermal Enthalpies -1523.104540 Eh
Sum of electronic and thermal Free Energies -1523.165662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1305 5.3744 1.0988 8.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7821 -117.6280 -113.9771 -7.4265 -4.5398 9.7819

JOB |

Energies

Energy Value Units
SCF Done: -1523.31700321 Eh

Energy Value Units
HF -1523.3170032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1305 5.3744 1.0988 8.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7821 -117.6280 -113.9771 -7.4265 -4.5398 9.7819

JOB |

Energies

Energy Value Units
SCF Done: -1523.31700321 Eh

Energy Value Units
HF -1523.3170032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1305 5.3744 1.0988 8.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7821 -117.6280 -113.9771 -7.4265 -4.5398 9.7819

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1523.37838187 Eh

Energy Value Units
HF -1523.3783819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0367 5.2655 1.1156 8.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3395 -116.9835 -113.4032 -7.6600 -4.2310 9.4353

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