GENERAL INFO

Title: tiadinil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400659
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: -1523.29963319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 -2.9269 1.2097 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2734 -108.7513 -114.5707 -10.2535 0.1210 0.1967

JOB |

Energies

Energy Value Units
SCF Done: -1523.29963319 Eh
Zero-point correction 0.195484 Eh
Thermal correction to Energy 0.211717 Eh
Thermal correction to Enthalpy 0.212661 Eh
Thermal correction to Gibbs Free Energy 0.149115 Eh
Sum of electronic and zero-point Energies -1523.104149 Eh
Sum of electronic and thermal Energies -1523.087916 Eh
Sum of electronic and thermal Enthalpies -1523.086972 Eh
Sum of electronic and thermal Free Energies -1523.150518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 -2.9269 1.2097 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2734 -108.7513 -114.5707 -10.2535 0.1210 0.1967

JOB |

Energies

Energy Value Units
SCF Done: -1523.29963319 Eh

Energy Value Units
HF -1523.2996332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 -2.9269 1.2097 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2734 -108.7513 -114.5707 -10.2535 0.1210 0.1967

JOB |

Energies

Energy Value Units
SCF Done: -1523.29963319 Eh

Energy Value Units
HF -1523.2996332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 -2.9269 1.2097 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2734 -108.7513 -114.5707 -10.2535 0.1210 0.1967

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1523.36264053 Eh

Energy Value Units
HF -1523.3626405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3586 -2.8703 1.1695 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0452 -108.5605 -114.0086 -9.8850 0.1649 0.3077

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