GENERAL INFO

Title: amidosulfuron_CONF154_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431578
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: -1949.05752902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 4.2692 1.5134 4.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8637 -147.4899 -165.4814 -26.3276 -7.0416 -4.4319

JOB |

Energies

Energy Value Units
SCF Done: -1949.05752902 Eh
Zero-point correction 0.276503 Eh
Thermal correction to Energy 0.300570 Eh
Thermal correction to Enthalpy 0.301514 Eh
Thermal correction to Gibbs Free Energy 0.221851 Eh
Sum of electronic and zero-point Energies -1948.781026 Eh
Sum of electronic and thermal Energies -1948.756959 Eh
Sum of electronic and thermal Enthalpies -1948.756015 Eh
Sum of electronic and thermal Free Energies -1948.835678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 4.2692 1.5134 4.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8637 -147.4899 -165.4814 -26.3276 -7.0416 -4.4319

JOB |

Energies

Energy Value Units
SCF Done: -1949.05752902 Eh

Energy Value Units
HF -1949.057529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 4.2692 1.5134 4.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8637 -147.4899 -165.4814 -26.3276 -7.0416 -4.4319

JOB |

Energies

Energy Value Units
SCF Done: -1949.05752902 Eh

Energy Value Units
HF -1949.057529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 4.2692 1.5134 4.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8637 -147.4899 -165.4814 -26.3276 -7.0416 -4.4319

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1949.24431141 Eh

Energy Value Units
HF -1949.2443114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0145 4.3115 1.4857 4.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9765 -146.1634 -163.8319 -25.0722 -6.9482 -4.5385

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