GENERAL INFO

Title: Diafenthiuron_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343008
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H32N2OS
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: -1479.05234908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7321 -0.1901 2.2328 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3796 -171.7529 -170.7885 -9.6588 -15.8055 -3.7068

JOB |

Energies

Energy Value Units
SCF Done: -1479.05234908 Eh
Zero-point correction 0.506415 Eh
Thermal correction to Energy 0.535451 Eh
Thermal correction to Enthalpy 0.536395 Eh
Thermal correction to Gibbs Free Energy 0.443811 Eh
Sum of electronic and zero-point Energies -1478.545935 Eh
Sum of electronic and thermal Energies -1478.516898 Eh
Sum of electronic and thermal Enthalpies -1478.515954 Eh
Sum of electronic and thermal Free Energies -1478.608538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7321 -0.1901 2.2328 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3796 -171.7529 -170.7885 -9.6588 -15.8055 -3.7068

JOB |

Energies

Energy Value Units
SCF Done: -1479.05234908 Eh

Energy Value Units
HF -1479.0523491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7321 -0.1901 2.2328 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3796 -171.7529 -170.7885 -9.6588 -15.8055 -3.7068

JOB |

Energies

Energy Value Units
SCF Done: -1479.05234908 Eh

Energy Value Units
HF -1479.0523491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7321 -0.1901 2.2328 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3796 -171.7529 -170.7885 -9.6588 -15.8055 -3.7068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.13013688 Eh

Energy Value Units
HF -1479.1301369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6542 -0.1215 2.2085 5.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2627 -171.4498 -170.5970 -9.1866 -15.4037 -3.5583

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