GENERAL INFO

Title: sulfometuron_methyl_CONF189_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227202
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
3.3190 5.2172 4.9184 7.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3750 -146.4458 -156.4789 2.1726 -13.8898 -4.7177

JOB |

Energies

Energy Value Units
SCF Done: -1574.93871482 Eh
Zero-point correction 0.308494 Eh
Thermal correction to Energy 0.332513 Eh
Thermal correction to Enthalpy 0.333457 Eh
Thermal correction to Gibbs Free Energy 0.252504 Eh
Sum of electronic and zero-point Energies -1574.630220 Eh
Sum of electronic and thermal Energies -1574.606202 Eh
Sum of electronic and thermal Enthalpies -1574.605257 Eh
Sum of electronic and thermal Free Energies -1574.686211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3190 5.2172 4.9184 7.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3750 -146.4458 -156.4789 2.1726 -13.8898 -4.7177

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
3.3190 5.2172 4.9184 7.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3750 -146.4459 -156.4789 2.1726 -13.8898 -4.7177

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
3.3190 5.2172 4.9184 7.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3750 -146.4458 -156.4789 2.1726 -13.8898 -4.7177

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1575.07480419 Eh

Energy Value Units
HF -1575.0748042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2531 5.0822 4.7028 7.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0621 -145.8977 -155.5111 1.7814 -13.3869 -4.4935

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