GENERAL INFO

Title: amidosulfuron_CONF155_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431577
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1949.05752920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 4.2726 1.5169 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8740 -147.4957 -165.4721 -26.3338 -7.0567 -4.4322

JOB |

Energies

Energy Value Units
SCF Done: -1949.05752920 Eh
Zero-point correction 0.276507 Eh
Thermal correction to Energy 0.300571 Eh
Thermal correction to Enthalpy 0.301515 Eh
Thermal correction to Gibbs Free Energy 0.221876 Eh
Sum of electronic and zero-point Energies -1948.781022 Eh
Sum of electronic and thermal Energies -1948.756958 Eh
Sum of electronic and thermal Enthalpies -1948.756014 Eh
Sum of electronic and thermal Free Energies -1948.835653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 4.2726 1.5169 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8740 -147.4957 -165.4721 -26.3338 -7.0567 -4.4322

JOB |

Energies

Energy Value Units
SCF Done: -1949.05752920 Eh

Energy Value Units
HF -1949.0575292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 4.2726 1.5169 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8740 -147.4957 -165.4721 -26.3338 -7.0567 -4.4322

JOB |

Energies

Energy Value Units
SCF Done: -1949.05752920 Eh

Energy Value Units
HF -1949.0575292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 4.2726 1.5169 4.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8740 -147.4957 -165.4721 -26.3338 -7.0567 -4.4322

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1949.24430803 Eh

Energy Value Units
HF -1949.244308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0149 4.3147 1.4891 4.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9865 -146.1693 -163.8225 -25.0786 -6.9630 -4.5388

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