GENERAL INFO

Title: tiadinil_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400660
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

JOB |

Energies

Energy Value Units
SCF Done: -1523.29799629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7454 4.5334 -0.6847 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6892 -110.5990 -113.4599 5.2635 -2.1494 0.6566

JOB |

Energies

Energy Value Units
SCF Done: -1523.29799629 Eh
Zero-point correction 0.195797 Eh
Thermal correction to Energy 0.211870 Eh
Thermal correction to Enthalpy 0.212814 Eh
Thermal correction to Gibbs Free Energy 0.149865 Eh
Sum of electronic and zero-point Energies -1523.102199 Eh
Sum of electronic and thermal Energies -1523.086126 Eh
Sum of electronic and thermal Enthalpies -1523.085182 Eh
Sum of electronic and thermal Free Energies -1523.148131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7454 4.5334 -0.6847 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6892 -110.5990 -113.4599 5.2635 -2.1494 0.6566

JOB |

Energies

Energy Value Units
SCF Done: -1523.29799629 Eh

Energy Value Units
HF -1523.2979963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7454 4.5334 -0.6847 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6892 -110.5990 -113.4599 5.2635 -2.1493 0.6566

JOB |

Energies

Energy Value Units
SCF Done: -1523.29799629 Eh

Energy Value Units
HF -1523.2979963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7454 4.5334 -0.6847 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6892 -110.5990 -113.4599 5.2635 -2.1493 0.6566

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1523.36128100 Eh

Energy Value Units
HF -1523.361281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5913 4.4317 -0.6657 5.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3542 -110.3384 -112.9605 5.0970 -2.0828 0.7570

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