GENERAL INFO

Title: ethametsulfuron-methyl_CONF466_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431441
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.98813488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 9.3644 5.3780 11.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8146 -157.2727 -170.3414 10.4574 -32.9185 -5.7461

JOB |

Energies

Energy Value Units
SCF Done: -1760.98813488 Eh
Zero-point correction 0.346454 Eh
Thermal correction to Energy 0.373833 Eh
Thermal correction to Enthalpy 0.374777 Eh
Thermal correction to Gibbs Free Energy 0.286627 Eh
Sum of electronic and zero-point Energies -1760.641681 Eh
Sum of electronic and thermal Energies -1760.614302 Eh
Sum of electronic and thermal Enthalpies -1760.613358 Eh
Sum of electronic and thermal Free Energies -1760.701508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 9.3644 5.3780 11.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8146 -157.2727 -170.3414 10.4574 -32.9185 -5.7461

JOB |

Energies

Energy Value Units
SCF Done: -1760.98813488 Eh

Energy Value Units
HF -1760.9881349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 9.3644 5.3780 11.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8146 -157.2727 -170.3414 10.4574 -32.9185 -5.7461

JOB |

Energies

Energy Value Units
SCF Done: -1760.98813488 Eh

Energy Value Units
HF -1760.9881349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 9.3644 5.3780 11.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8146 -157.2727 -170.3414 10.4574 -32.9185 -5.7461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.13505920 Eh

Energy Value Units
HF -1761.1350592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8849 9.2328 5.1829 10.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9888 -156.3646 -169.2380 9.5403 -31.9553 -5.7039

Report data Creative Commons License
This HTML file Creative Commons License