GENERAL INFO

Title: tiadinil_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270881
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: -1523.29799632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7453 4.5323 -0.6862 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6876 -110.6015 -113.4590 -5.2665 2.1510 0.6613

JOB |

Energies

Energy Value Units
SCF Done: -1523.29799632 Eh
Zero-point correction 0.195797 Eh
Thermal correction to Energy 0.211872 Eh
Thermal correction to Enthalpy 0.212816 Eh
Thermal correction to Gibbs Free Energy 0.149858 Eh
Sum of electronic and zero-point Energies -1523.102199 Eh
Sum of electronic and thermal Energies -1523.086125 Eh
Sum of electronic and thermal Enthalpies -1523.085181 Eh
Sum of electronic and thermal Free Energies -1523.148138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7453 4.5323 -0.6862 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6876 -110.6015 -113.4590 -5.2665 2.1510 0.6613

JOB |

Energies

Energy Value Units
SCF Done: -1523.29799632 Eh

Energy Value Units
HF -1523.2979963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7453 4.5323 -0.6862 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6876 -110.6015 -113.4590 -5.2665 2.1510 0.6613

JOB |

Energies

Energy Value Units
SCF Done: -1523.29799632 Eh

Energy Value Units
HF -1523.2979963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7453 4.5323 -0.6862 5.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6876 -110.6015 -113.4590 -5.2665 2.1510 0.6613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1523.36127987 Eh

Energy Value Units
HF -1523.3612799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5911 4.4306 -0.6671 5.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3527 -110.3409 -112.9595 -5.0998 2.0842 0.7617

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