GENERAL INFO

Title: oryzalin_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378797
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: -1536.80508769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0247 -1.6555 5.6394 8.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1954 -171.6685 -146.0497 -7.9195 22.2470 -14.5107

JOB |

Energies

Energy Value Units
SCF Done: -1536.80508769 Eh
Zero-point correction 0.316746 Eh
Thermal correction to Energy 0.340506 Eh
Thermal correction to Enthalpy 0.341450 Eh
Thermal correction to Gibbs Free Energy 0.262158 Eh
Sum of electronic and zero-point Energies -1536.488342 Eh
Sum of electronic and thermal Energies -1536.464582 Eh
Sum of electronic and thermal Enthalpies -1536.463638 Eh
Sum of electronic and thermal Free Energies -1536.542930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0247 -1.6555 5.6394 8.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1954 -171.6685 -146.0497 -7.9195 22.2470 -14.5107

JOB |

Energies

Energy Value Units
SCF Done: -1536.80508769 Eh

Energy Value Units
HF -1536.8050877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0247 -1.6555 5.6394 8.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1954 -171.6685 -146.0497 -7.9195 22.2470 -14.5107

JOB |

Energies

Energy Value Units
SCF Done: -1536.80508769 Eh

Energy Value Units
HF -1536.8050877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0247 -1.6555 5.6394 8.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1954 -171.6685 -146.0497 -7.9195 22.2470 -14.5107

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.93289292 Eh

Energy Value Units
HF -1536.9328929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7634 -1.6383 5.5142 8.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8624 -170.2778 -145.0124 -7.7734 21.8508 -14.2615

Report data Creative Commons License
This HTML file Creative Commons License