GENERAL INFO

Title: cyclosulfamuron_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431472
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: -1782.99351592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5441 -0.2755 7.8189 13.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2892 -168.3156 -178.5657 17.7008 -20.9382 0.4950

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Energies

Energy Value Units
SCF Done: -1782.99351592 Eh
Zero-point correction 0.364911 Eh
Thermal correction to Energy 0.390937 Eh
Thermal correction to Enthalpy 0.391881 Eh
Thermal correction to Gibbs Free Energy 0.308126 Eh
Sum of electronic and zero-point Energies -1782.628605 Eh
Sum of electronic and thermal Energies -1782.602579 Eh
Sum of electronic and thermal Enthalpies -1782.601635 Eh
Sum of electronic and thermal Free Energies -1782.685390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5441 -0.2755 7.8189 13.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2892 -168.3156 -178.5657 17.7008 -20.9382 0.4950

JOB |

Energies

Energy Value Units
SCF Done: -1782.99351592 Eh

Energy Value Units
HF -1782.9935159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5441 -0.2755 7.8189 13.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2892 -168.3156 -178.5657 17.7008 -20.9382 0.4950

JOB |

Energies

Energy Value Units
SCF Done: -1782.99351592 Eh

Energy Value Units
HF -1782.9935159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5441 -0.2755 7.8189 13.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2892 -168.3156 -178.5657 17.7008 -20.9382 0.4950

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1783.14703681 Eh

Energy Value Units
HF -1783.1470368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4030 -0.4090 7.6908 13.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1609 -167.1650 -177.5982 16.9162 -20.3080 0.5152

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