GENERAL INFO

Title: tiadinil_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270878
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
3.3761 0.9529 0.3445 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2086 -114.5885 -113.6275 -4.4782 1.0582 1.5581

JOB |

Energies

Energy Value Units
SCF Done: -1523.29813024 Eh
Zero-point correction 0.195796 Eh
Thermal correction to Energy 0.211900 Eh
Thermal correction to Enthalpy 0.212844 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 -1523.086230 Eh
Sum of electronic and thermal Enthalpies -1523.085286 Eh
Sum of electronic and thermal Free Energies -1523.148394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3761 0.9529 0.3445 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2086 -114.5885 -113.6275 -4.4782 1.0582 1.5581

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
3.3761 0.9529 0.3445 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2086 -114.5885 -113.6275 -4.4783 1.0582 1.5581

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
3.3761 0.9529 0.3445 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2086 -114.5885 -113.6275 -4.4783 1.0582 1.5581

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1523.36142475 Eh

Energy Value Units
HF -1523.3614248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2192 0.9547 0.3360 3.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8439 -114.2342 -113.1160 -4.5690 1.1017 1.6299

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