GENERAL INFO

Title: tiadinil_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400653
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: -1523.31748541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1987 2.4033 0.7468 5.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3345 -115.9575 -113.1667 -7.3762 1.8092 1.0871

JOB |

Energies

Energy Value Units
SCF Done: -1523.31748541 Eh
Zero-point correction 0.195986 Eh
Thermal correction to Energy 0.211929 Eh
Thermal correction to Enthalpy 0.212873 Eh
Thermal correction to Gibbs Free Energy 0.150415 Eh
Sum of electronic and zero-point Energies -1523.121499 Eh
Sum of electronic and thermal Energies -1523.105557 Eh
Sum of electronic and thermal Enthalpies -1523.104613 Eh
Sum of electronic and thermal Free Energies -1523.167071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1987 2.4033 0.7468 5.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3344 -115.9575 -113.1667 -7.3762 1.8092 1.0871

JOB |

Energies

Energy Value Units
SCF Done: -1523.31748541 Eh

Energy Value Units
HF -1523.3174854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1987 2.4033 0.7468 5.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3344 -115.9575 -113.1667 -7.3762 1.8092 1.0871

JOB |

Energies

Energy Value Units
SCF Done: -1523.31748541 Eh

Energy Value Units
HF -1523.3174854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1987 2.4033 0.7468 5.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3344 -115.9575 -113.1667 -7.3762 1.8092 1.0871

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1523.37949455 Eh

Energy Value Units
HF -1523.3794945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0275 2.4129 0.7481 5.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9748 -115.6285 -112.6628 -7.6492 1.8459 1.1838

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