GENERAL INFO

Title: rimsulfuron_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227215
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N5O7S2
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: -2140.85281967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1361 -9.5768 5.9622 13.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6243 -173.9860 -166.5439 20.1665 -5.2980 -4.3008

JOB |

Energies

Energy Value Units
SCF Done: -2140.85281967 Eh
Zero-point correction 0.328846 Eh
Thermal correction to Energy 0.356398 Eh
Thermal correction to Enthalpy 0.357343 Eh
Thermal correction to Gibbs Free Energy 0.267561 Eh
Sum of electronic and zero-point Energies -2140.523974 Eh
Sum of electronic and thermal Energies -2140.496421 Eh
Sum of electronic and thermal Enthalpies -2140.495477 Eh
Sum of electronic and thermal Free Energies -2140.585259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1361 -9.5768 5.9622 13.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6243 -173.9860 -166.5439 20.1665 -5.2980 -4.3008

JOB |

Energies

Energy Value Units
SCF Done: -2140.85281967 Eh

Energy Value Units
HF -2140.8528197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1361 -9.5768 5.9622 13.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6243 -173.9860 -166.5439 20.1665 -5.2980 -4.3008

JOB |

Energies

Energy Value Units
SCF Done: -2140.85281967 Eh

Energy Value Units
HF -2140.8528197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1361 -9.5768 5.9622 13.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6243 -173.9860 -166.5439 20.1665 -5.2980 -4.3008

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2141.04290616 Eh

Energy Value Units
HF -2141.0429062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1301 -9.0623 5.8307 13.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3586 -172.5288 -165.5072 19.7303 -4.9991 -4.2418

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