GENERAL INFO

Title: sulfometuron_methyl_CONF178_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227206
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16N4O5S
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

JOB |

Energies

Energy Value Units
SCF Done: -1574.93871480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3219 5.2139 -4.9190 7.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3867 -146.4460 -156.4754 -2.1769 -13.8915 4.7146

JOB |

Energies

Energy Value Units
SCF Done: -1574.93871480 Eh
Zero-point correction 0.308493 Eh
Thermal correction to Energy 0.332514 Eh
Thermal correction to Enthalpy 0.333459 Eh
Thermal correction to Gibbs Free Energy 0.252485 Eh
Sum of electronic and zero-point Energies -1574.630222 Eh
Sum of electronic and thermal Energies -1574.606200 Eh
Sum of electronic and thermal Enthalpies -1574.605256 Eh
Sum of electronic and thermal Free Energies -1574.686230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3219 5.2139 -4.9190 7.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3867 -146.4460 -156.4754 -2.1769 -13.8915 4.7146

JOB |

Energies

Energy Value Units
SCF Done: -1574.93871480 Eh

Energy Value Units
HF -1574.9387148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3219 5.2139 -4.9190 7.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3867 -146.4460 -156.4754 -2.1769 -13.8915 4.7146

JOB |

Energies

Energy Value Units
SCF Done: -1574.93871480 Eh

Energy Value Units
HF -1574.9387148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3219 5.2139 -4.9190 7.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3867 -146.4460 -156.4754 -2.1769 -13.8915 4.7146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.07480323 Eh

Energy Value Units
HF -1575.0748032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2560 5.0791 -4.7033 7.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0735 -145.8977 -155.5077 -1.7853 -13.3885 4.4906

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