GENERAL INFO

Title: rimsulfuron_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430914
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N5O7S2
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: -2140.84747319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -8.6167 5.3603 12.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3819 -174.6963 -165.9307 18.7830 -4.9771 -3.9604

JOB |

Energies

Energy Value Units
SCF Done: -2140.84747319 Eh
Zero-point correction 0.329565 Eh
Thermal correction to Energy 0.356921 Eh
Thermal correction to Enthalpy 0.357865 Eh
Thermal correction to Gibbs Free Energy 0.270074 Eh
Sum of electronic and zero-point Energies -2140.517908 Eh
Sum of electronic and thermal Energies -2140.490552 Eh
Sum of electronic and thermal Enthalpies -2140.489608 Eh
Sum of electronic and thermal Free Energies -2140.577399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -8.6167 5.3603 12.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3819 -174.6963 -165.9307 18.7830 -4.9771 -3.9604

JOB |

Energies

Energy Value Units
SCF Done: -2140.84747319 Eh

Energy Value Units
HF -2140.8474732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -8.6167 5.3603 12.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3819 -174.6963 -165.9307 18.7830 -4.9771 -3.9604

JOB |

Energies

Energy Value Units
SCF Done: -2140.84747319 Eh

Energy Value Units
HF -2140.8474732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1710 -8.6167 5.3603 12.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3819 -174.6963 -165.9307 18.7830 -4.9771 -3.9604

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2141.03916008 Eh

Energy Value Units
HF -2141.0391601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1900 -8.1309 5.2260 12.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2965 -173.2483 -164.9535 18.4026 -4.6990 -3.8702

Report data Creative Commons License
This HTML file Creative Commons License