GENERAL INFO

Title: amidosulfuron_CONF156_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431580
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: -1949.05368992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 3.5583 1.4899 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0994 -146.7037 -164.9322 -23.9575 -6.0227 -4.8143

JOB |

Energies

Energy Value Units
SCF Done: -1949.05368992 Eh
Zero-point correction 0.277068 Eh
Thermal correction to Energy 0.301091 Eh
Thermal correction to Enthalpy 0.302036 Eh
Thermal correction to Gibbs Free Energy 0.222666 Eh
Sum of electronic and zero-point Energies -1948.776621 Eh
Sum of electronic and thermal Energies -1948.752599 Eh
Sum of electronic and thermal Enthalpies -1948.751654 Eh
Sum of electronic and thermal Free Energies -1948.831024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 3.5583 1.4899 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0995 -146.7037 -164.9322 -23.9575 -6.0227 -4.8143

JOB |

Energies

Energy Value Units
SCF Done: -1949.05368992 Eh

Energy Value Units
HF -1949.0536899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 3.5583 1.4899 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0994 -146.7037 -164.9322 -23.9575 -6.0227 -4.8143

JOB |

Energies

Energy Value Units
SCF Done: -1949.05368992 Eh

Energy Value Units
HF -1949.0536899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 3.5583 1.4899 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0994 -146.7037 -164.9322 -23.9575 -6.0227 -4.8143

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1949.24190674 Eh

Energy Value Units
HF -1949.2419067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1333 3.6038 1.4593 4.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2311 -145.3999 -163.2883 -22.7367 -5.9496 -4.8844

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