GENERAL INFO

Title: foramsulfuron_CONF161_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431333
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N6O7S
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: -1913.66999708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7857 1.6360 -1.6430 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9184 -152.5347 -210.3092 16.1061 13.1271 -10.0143

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Energies

Energy Value Units
SCF Done: -1913.66999708 Eh
Zero-point correction 0.385216 Eh
Thermal correction to Energy 0.415866 Eh
Thermal correction to Enthalpy 0.416810 Eh
Thermal correction to Gibbs Free Energy 0.320960 Eh
Sum of electronic and zero-point Energies -1913.284781 Eh
Sum of electronic and thermal Energies -1913.254131 Eh
Sum of electronic and thermal Enthalpies -1913.253187 Eh
Sum of electronic and thermal Free Energies -1913.349038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7857 1.6360 -1.6430 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9184 -152.5347 -210.3092 16.1061 13.1271 -10.0143

JOB |

Energies

Energy Value Units
SCF Done: -1913.66999708 Eh

Energy Value Units
HF -1913.6699971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7857 1.6360 -1.6430 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9184 -152.5347 -210.3092 16.1061 13.1271 -10.0143

JOB |

Energies

Energy Value Units
SCF Done: -1913.66999708 Eh

Energy Value Units
HF -1913.6699971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7857 1.6360 -1.6430 2.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9184 -152.5347 -210.3092 16.1061 13.1271 -10.0143

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1913.82803415 Eh

Energy Value Units
HF -1913.8280342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0253 1.7638 -1.5608 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3988 -152.2742 -208.7723 15.7012 13.3327 -9.9100

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