GENERAL INFO

Title: bensulfuron-methyl_CONF462_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431548
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18N4O7S
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: -1764.80101557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1663 -8.6572 2.6588 12.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4305 -188.8617 -165.3679 26.6470 9.1248 9.6697

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101557 Eh
Zero-point correction 0.347232 Eh
Thermal correction to Energy 0.373611 Eh
Thermal correction to Enthalpy 0.374555 Eh
Thermal correction to Gibbs Free Energy 0.290645 Eh
Sum of electronic and zero-point Energies -1764.453784 Eh
Sum of electronic and thermal Energies -1764.427405 Eh
Sum of electronic and thermal Enthalpies -1764.426460 Eh
Sum of electronic and thermal Free Energies -1764.510371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1663 -8.6573 2.6588 12.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4305 -188.8617 -165.3679 26.6470 9.1248 9.6697

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101557 Eh

Energy Value Units
HF -1764.8010156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1663 -8.6573 2.6588 12.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4305 -188.8617 -165.3679 26.6470 9.1248 9.6697

JOB |

Energies

Energy Value Units
SCF Done: -1764.80101557 Eh

Energy Value Units
HF -1764.8010156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1663 -8.6573 2.6588 12.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4305 -188.8617 -165.3679 26.6470 9.1248 9.6697

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1764.94621660 Eh

Energy Value Units
HF -1764.9462166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1187 -8.6708 2.3656 12.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8040 -187.1222 -164.4237 25.5309 9.1644 9.4446

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