GENERAL INFO

Title: pyrazosulfuron-ethyl_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431014
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N6O7S
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: -1798.06324768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0210 4.9126 0.2387 9.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2869 -167.3401 -175.7694 1.1272 -8.3641 1.5064

JOB |

Energies

Energy Value Units
SCF Done: -1798.06324768 Eh
Zero-point correction 0.345200 Eh
Thermal correction to Energy 0.372631 Eh
Thermal correction to Enthalpy 0.373576 Eh
Thermal correction to Gibbs Free Energy 0.287100 Eh
Sum of electronic and zero-point Energies -1797.718047 Eh
Sum of electronic and thermal Energies -1797.690616 Eh
Sum of electronic and thermal Enthalpies -1797.689672 Eh
Sum of electronic and thermal Free Energies -1797.776148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0210 4.9126 0.2387 9.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2869 -167.3401 -175.7694 1.1272 -8.3641 1.5064

JOB |

Energies

Energy Value Units
SCF Done: -1798.06324768 Eh

Energy Value Units
HF -1798.0632477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0210 4.9126 0.2387 9.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2869 -167.3401 -175.7694 1.1272 -8.3641 1.5064

JOB |

Energies

Energy Value Units
SCF Done: -1798.06324768 Eh

Energy Value Units
HF -1798.0632477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0210 4.9126 0.2387 9.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2869 -167.3401 -175.7694 1.1272 -8.3641 1.5064

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.21468881 Eh

Energy Value Units
HF -1798.2146888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0219 4.7095 0.2564 9.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6041 -166.1248 -174.7552 1.0531 -7.9236 1.4958

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