GENERAL INFO

Title: oryzalin_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378799
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: -1536.80629949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6205 -0.3899 -4.8412 8.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1061 -175.6477 -137.8811 3.6861 20.6573 11.8469

JOB |

Energies

Energy Value Units
SCF Done: -1536.80629949 Eh
Zero-point correction 0.317447 Eh
Thermal correction to Energy 0.340855 Eh
Thermal correction to Enthalpy 0.341800 Eh
Thermal correction to Gibbs Free Energy 0.264022 Eh
Sum of electronic and zero-point Energies -1536.488852 Eh
Sum of electronic and thermal Energies -1536.465444 Eh
Sum of electronic and thermal Enthalpies -1536.464500 Eh
Sum of electronic and thermal Free Energies -1536.542278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6205 -0.3899 -4.8412 8.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1061 -175.6477 -137.8811 3.6861 20.6573 11.8469

JOB |

Energies

Energy Value Units
SCF Done: -1536.80629949 Eh

Energy Value Units
HF -1536.8062995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6205 -0.3899 -4.8412 8.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1061 -175.6477 -137.8811 3.6861 20.6573 11.8469

JOB |

Energies

Energy Value Units
SCF Done: -1536.80629949 Eh

Energy Value Units
HF -1536.8062995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6205 -0.3899 -4.8412 8.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1061 -175.6477 -137.8811 3.6861 20.6573 11.8469

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.93399867 Eh

Energy Value Units
HF -1536.9339987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 -0.3696 -4.7610 7.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7098 -174.1318 -136.9931 3.7326 20.4571 11.6681

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