GENERAL INFO

Title: cyclosulfamuron_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431474
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: -1782.99445591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5648 -4.0148 3.4651 14.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8479 -173.5771 -176.6694 -24.0411 10.0643 0.5714

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Energies

Energy Value Units
SCF Done: -1782.99445591 Eh
Zero-point correction 0.365651 Eh
Thermal correction to Energy 0.392194 Eh
Thermal correction to Enthalpy 0.393138 Eh
Thermal correction to Gibbs Free Energy 0.308863 Eh
Sum of electronic and zero-point Energies -1782.628805 Eh
Sum of electronic and thermal Energies -1782.602262 Eh
Sum of electronic and thermal Enthalpies -1782.601317 Eh
Sum of electronic and thermal Free Energies -1782.685592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5648 -4.0148 3.4651 14.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8479 -173.5771 -176.6694 -24.0411 10.0643 0.5714

JOB |

Energies

Energy Value Units
SCF Done: -1782.99445591 Eh

Energy Value Units
HF -1782.9944559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5648 -4.0148 3.4651 14.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8479 -173.5771 -176.6694 -24.0411 10.0643 0.5714

JOB |

Energies

Energy Value Units
SCF Done: -1782.99445591 Eh

Energy Value Units
HF -1782.9944559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5648 -4.0148 3.4651 14.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8479 -173.5771 -176.6694 -24.0411 10.0643 0.5714

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1783.14786238 Eh

Energy Value Units
HF -1783.1478624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3410 -4.0849 3.4192 14.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9247 -172.2607 -175.7148 -23.2082 9.8321 0.6530

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