GENERAL INFO

Title: cyclosulfamuron_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431471
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19N5O6S
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: -1782.99445553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5633 -4.0181 3.4708 14.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8327 -173.5842 -176.6640 24.0495 -10.0793 0.5809

JOB |

Energies

Energy Value Units
SCF Done: -1782.99445553 Eh
Zero-point correction 0.365643 Eh
Thermal correction to Energy 0.392188 Eh
Thermal correction to Enthalpy 0.393132 Eh
Thermal correction to Gibbs Free Energy 0.308859 Eh
Sum of electronic and zero-point Energies -1782.628813 Eh
Sum of electronic and thermal Energies -1782.602268 Eh
Sum of electronic and thermal Enthalpies -1782.601324 Eh
Sum of electronic and thermal Free Energies -1782.685596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5633 -4.0181 3.4708 14.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8327 -173.5842 -176.6640 24.0495 -10.0793 0.5809

JOB |

Energies

Energy Value Units
SCF Done: -1782.99445553 Eh

Energy Value Units
HF -1782.9944555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5633 -4.0181 3.4708 14.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8327 -173.5842 -176.6641 24.0495 -10.0793 0.5809

JOB |

Energies

Energy Value Units
SCF Done: -1782.99445553 Eh

Energy Value Units
HF -1782.9944555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5633 -4.0181 3.4708 14.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8327 -173.5842 -176.6641 24.0495 -10.0793 0.5809

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1783.14786152 Eh

Energy Value Units
HF -1783.1478615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3395 -4.0880 3.4248 14.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9094 -172.2676 -175.7098 23.2163 -9.8468 0.6624

Report data Creative Commons License
This HTML file Creative Commons License