GENERAL INFO

Title: sulfometuron-methyl_CONF184_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430904
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: -1574.93871482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 5.2170 -4.9189 7.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3800 -146.4469 -156.4769 -2.1740 -13.8905 4.7143

JOB |

Energies

Energy Value Units
SCF Done: -1574.93871482 Eh
Zero-point correction 0.308494 Eh
Thermal correction to Energy 0.332514 Eh
Thermal correction to Enthalpy 0.333458 Eh
Thermal correction to Gibbs Free Energy 0.252498 Eh
Sum of electronic and zero-point Energies -1574.630221 Eh
Sum of electronic and thermal Energies -1574.606201 Eh
Sum of electronic and thermal Enthalpies -1574.605257 Eh
Sum of electronic and thermal Free Energies -1574.686217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 5.2170 -4.9189 7.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3800 -146.4469 -156.4769 -2.1740 -13.8905 4.7143

JOB |

Energies

Energy Value Units
SCF Done: -1574.93871482 Eh

Energy Value Units
HF -1574.9387148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 5.2170 -4.9189 7.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3800 -146.4469 -156.4769 -2.1740 -13.8905 4.7143

JOB |

Energies

Energy Value Units
SCF Done: -1574.93871482 Eh

Energy Value Units
HF -1574.9387148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 5.2170 -4.9189 7.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3800 -146.4469 -156.4769 -2.1740 -13.8905 4.7143

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.07480233 Eh

Energy Value Units
HF -1575.0748023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2537 5.0821 -4.7033 7.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0670 -145.8986 -155.5093 -1.7826 -13.3877 4.4902

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