GENERAL INFO

Title: Diafenthiuron_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343007
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: -1479.05225037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9322 -0.6574 -2.1172 5.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2704 -169.0124 -172.1348 7.9025 -14.0393 4.9692

JOB |

Energies

Energy Value Units
SCF Done: -1479.05225037 Eh
Zero-point correction 0.506420 Eh
Thermal correction to Energy 0.535451 Eh
Thermal correction to Enthalpy 0.536395 Eh
Thermal correction to Gibbs Free Energy 0.443683 Eh
Sum of electronic and zero-point Energies -1478.545830 Eh
Sum of electronic and thermal Energies -1478.516799 Eh
Sum of electronic and thermal Enthalpies -1478.515855 Eh
Sum of electronic and thermal Free Energies -1478.608567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9322 -0.6574 -2.1172 5.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2704 -169.0124 -172.1348 7.9025 -14.0393 4.9692

JOB |

Energies

Energy Value Units
SCF Done: -1479.05225037 Eh

Energy Value Units
HF -1479.0522504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9322 -0.6574 -2.1172 5.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2704 -169.0124 -172.1348 7.9025 -14.0393 4.9692

JOB |

Energies

Energy Value Units
SCF Done: -1479.05225037 Eh

Energy Value Units
HF -1479.0522504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9322 -0.6574 -2.1172 5.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2704 -169.0124 -172.1348 7.9025 -14.0393 4.9692

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.13006024 Eh

Energy Value Units
HF -1479.1300602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8626 -0.5604 -2.0663 5.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0053 -168.7907 -171.8687 7.4503 -13.6903 4.7921

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