GENERAL INFO

Title: amidosulfuron_CONF155_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431581
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H15N5O7S2
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: -1949.05368994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8693 3.5580 1.4896 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0964 -146.7046 -164.9338 -23.9578 -6.0200 -4.8155

JOB |

Energies

Energy Value Units
SCF Done: -1949.05368994 Eh
Zero-point correction 0.277070 Eh
Thermal correction to Energy 0.301092 Eh
Thermal correction to Enthalpy 0.302036 Eh
Thermal correction to Gibbs Free Energy 0.222669 Eh
Sum of electronic and zero-point Energies -1948.776620 Eh
Sum of electronic and thermal Energies -1948.752598 Eh
Sum of electronic and thermal Enthalpies -1948.751654 Eh
Sum of electronic and thermal Free Energies -1948.831021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8693 3.5580 1.4896 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0964 -146.7046 -164.9338 -23.9578 -6.0200 -4.8155

JOB |

Energies

Energy Value Units
SCF Done: -1949.05368994 Eh

Energy Value Units
HF -1949.0536899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8693 3.5580 1.4896 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0964 -146.7046 -164.9338 -23.9578 -6.0200 -4.8155

JOB |

Energies

Energy Value Units
SCF Done: -1949.05368994 Eh

Energy Value Units
HF -1949.0536899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8693 3.5580 1.4896 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0964 -146.7046 -164.9338 -23.9578 -6.0200 -4.8155

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1949.24190709 Eh

Energy Value Units
HF -1949.2419071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1332 3.6036 1.4590 4.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2282 -145.4008 -163.2898 -22.7370 -5.9471 -4.8856

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