GENERAL INFO

Title: tiadinil_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270879
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: -1523.29813024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 0.9521 0.3436 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2128 -114.5908 -113.6255 -4.4773 1.0677 1.5552

JOB |

Energies

Energy Value Units
SCF Done: -1523.29813024 Eh
Zero-point correction 0.195797 Eh
Thermal correction to Energy 0.211901 Eh
Thermal correction to Enthalpy 0.212845 Eh
Thermal correction to Gibbs Free Energy 0.149736 Eh
Sum of electronic and zero-point Energies -1523.102334 Eh
Sum of electronic and thermal Energies -1523.086229 Eh
Sum of electronic and thermal Enthalpies -1523.085285 Eh
Sum of electronic and thermal Free Energies -1523.148395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 0.9521 0.3436 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2128 -114.5908 -113.6255 -4.4773 1.0677 1.5552

JOB |

Energies

Energy Value Units
SCF Done: -1523.29813024 Eh

Energy Value Units
HF -1523.2981302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 0.9521 0.3436 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2128 -114.5908 -113.6255 -4.4773 1.0677 1.5552

JOB |

Energies

Energy Value Units
SCF Done: -1523.29813024 Eh

Energy Value Units
HF -1523.2981302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 0.9521 0.3436 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2128 -114.5908 -113.6255 -4.4773 1.0677 1.5552

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1523.36142625 Eh

Energy Value Units
HF -1523.3614263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2188 0.9539 0.3352 3.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8478 -114.2364 -113.1141 -4.5681 1.1108 1.6272

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