GENERAL INFO

Title: Diafenthiuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343011
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: -1479.05234912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7273 -0.1876 2.2324 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3820 -171.7544 -170.7957 9.6458 15.8080 -3.6927

JOB |

Energies

Energy Value Units
SCF Done: -1479.05234912 Eh
Zero-point correction 0.506413 Eh
Thermal correction to Energy 0.535450 Eh
Thermal correction to Enthalpy 0.536394 Eh
Thermal correction to Gibbs Free Energy 0.443812 Eh
Sum of electronic and zero-point Energies -1478.545936 Eh
Sum of electronic and thermal Energies -1478.516899 Eh
Sum of electronic and thermal Enthalpies -1478.515955 Eh
Sum of electronic and thermal Free Energies -1478.608537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7273 -0.1876 2.2324 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3820 -171.7544 -170.7957 9.6458 15.8080 -3.6927

JOB |

Energies

Energy Value Units
SCF Done: -1479.05234912 Eh

Energy Value Units
HF -1479.0523491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7273 -0.1876 2.2324 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3820 -171.7544 -170.7957 9.6458 15.8080 -3.6927

JOB |

Energies

Energy Value Units
SCF Done: -1479.05234912 Eh

Energy Value Units
HF -1479.0523491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7273 -0.1876 2.2324 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3820 -171.7544 -170.7957 9.6458 15.8080 -3.6927

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1479.13013727 Eh

Energy Value Units
HF -1479.1301373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6493 -0.1192 2.2082 5.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2667 -171.4513 -170.6040 9.1743 15.4062 -3.5447

Report data Creative Commons License
This HTML file Creative Commons License