GENERAL INFO

Title: cyclosulfamuron_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431473
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: -1782.99445565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5637 -4.0137 3.4700 14.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8463 -173.5720 -176.6635 24.0430 -10.0747 0.5761

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Energies

Energy Value Units
SCF Done: -1782.99445565 Eh
Zero-point correction 0.365644 Eh
Thermal correction to Energy 0.392190 Eh
Thermal correction to Enthalpy 0.393134 Eh
Thermal correction to Gibbs Free Energy 0.308842 Eh
Sum of electronic and zero-point Energies -1782.628812 Eh
Sum of electronic and thermal Energies -1782.602265 Eh
Sum of electronic and thermal Enthalpies -1782.601321 Eh
Sum of electronic and thermal Free Energies -1782.685614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5637 -4.0137 3.4700 14.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8463 -173.5720 -176.6635 24.0430 -10.0747 0.5761

JOB |

Energies

Energy Value Units
SCF Done: -1782.99445565 Eh

Energy Value Units
HF -1782.9944556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5637 -4.0137 3.4700 14.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8463 -173.5720 -176.6635 24.0430 -10.0747 0.5761

JOB |

Energies

Energy Value Units
SCF Done: -1782.99445565 Eh

Energy Value Units
HF -1782.9944556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5637 -4.0137 3.4700 14.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8463 -173.5720 -176.6635 24.0430 -10.0747 0.5761

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1783.14786351 Eh

Energy Value Units
HF -1783.1478635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3400 -4.0837 3.4241 14.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9229 -172.2557 -175.7091 23.2099 -9.8423 0.6576

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