GENERAL INFO

Title: azimsulfuron_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431563
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16N10O5S
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: -1827.25614272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4563 5.2656 0.0247 10.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0353 -170.6953 -184.7679 8.3591 9.1023 -2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614272 Eh
Zero-point correction 0.329905 Eh
Thermal correction to Energy 0.356838 Eh
Thermal correction to Enthalpy 0.357782 Eh
Thermal correction to Gibbs Free Energy 0.272061 Eh
Sum of electronic and zero-point Energies -1826.926238 Eh
Sum of electronic and thermal Energies -1826.899305 Eh
Sum of electronic and thermal Enthalpies -1826.898360 Eh
Sum of electronic and thermal Free Energies -1826.984081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4563 5.2656 0.0247 10.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0353 -170.6953 -184.7679 8.3591 9.1023 -2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614272 Eh

Energy Value Units
HF -1827.2561427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4563 5.2656 0.0247 10.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0353 -170.6953 -184.7679 8.3591 9.1023 -2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1827.25614272 Eh

Energy Value Units
HF -1827.2561427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4563 5.2656 0.0247 10.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0353 -170.6953 -184.7679 8.3591 9.1023 -2.7289

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1827.41032452 Eh

Energy Value Units
HF -1827.4103245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5027 4.9866 -0.0544 10.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4488 -169.7423 -183.4680 8.2794 8.5471 -2.6381

Report data Creative Commons License
This HTML file Creative Commons License