GENERAL INFO

Title: oryzalin_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378800
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18N4O6S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1536.80728767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6522 1.0392 5.9036 8.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3411 -177.3522 -140.9178 0.4526 23.4159 5.5897

JOB |

Energies

Energy Value Units
SCF Done: -1536.80728767 Eh
Zero-point correction 0.317533 Eh
Thermal correction to Energy 0.340995 Eh
Thermal correction to Enthalpy 0.341940 Eh
Thermal correction to Gibbs Free Energy 0.263426 Eh
Sum of electronic and zero-point Energies -1536.489755 Eh
Sum of electronic and thermal Energies -1536.466292 Eh
Sum of electronic and thermal Enthalpies -1536.465348 Eh
Sum of electronic and thermal Free Energies -1536.543861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6522 1.0392 5.9036 8.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3411 -177.3522 -140.9178 0.4526 23.4159 5.5897

JOB |

Energies

Energy Value Units
SCF Done: -1536.80728767 Eh

Energy Value Units
HF -1536.8072877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6522 1.0392 5.9036 8.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3411 -177.3522 -140.9178 0.4526 23.4159 5.5897

JOB |

Energies

Energy Value Units
SCF Done: -1536.80728767 Eh

Energy Value Units
HF -1536.8072877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6522 1.0392 5.9036 8.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3411 -177.3522 -140.9178 0.4526 23.4159 5.5897

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.93499722 Eh

Energy Value Units
HF -1536.9349972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3986 1.0317 5.7881 8.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8988 -175.8686 -139.9502 0.3414 22.9841 5.5298

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