GENERAL INFO

Title: oryzalin_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378802
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1536.80516918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6020 1.6565 5.1607 7.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4090 -169.8264 -146.0429 -7.6656 -21.2304 13.7952

JOB |

Energies

Energy Value Units
SCF Done: -1536.80516918 Eh
Zero-point correction 0.317095 Eh
Thermal correction to Energy 0.340850 Eh
Thermal correction to Enthalpy 0.341794 Eh
Thermal correction to Gibbs Free Energy 0.262325 Eh
Sum of electronic and zero-point Energies -1536.488074 Eh
Sum of electronic and thermal Energies -1536.464320 Eh
Sum of electronic and thermal Enthalpies -1536.463375 Eh
Sum of electronic and thermal Free Energies -1536.542844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6020 1.6565 5.1607 7.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4090 -169.8264 -146.0429 -7.6656 -21.2304 13.7952

JOB |

Energies

Energy Value Units
SCF Done: -1536.80516918 Eh

Energy Value Units
HF -1536.8051692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6020 1.6565 5.1607 7.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4090 -169.8264 -146.0429 -7.6656 -21.2304 13.7952

JOB |

Energies

Energy Value Units
SCF Done: -1536.80516918 Eh

Energy Value Units
HF -1536.8051692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6020 1.6565 5.1607 7.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4090 -169.8264 -146.0429 -7.6656 -21.2304 13.7952

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1536.93407765 Eh

Energy Value Units
HF -1536.9340777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3472 1.6391 5.0402 7.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1207 -168.3796 -144.9953 -7.5274 -20.8559 13.5532

Report data Creative Commons License
This HTML file Creative Commons License