GENERAL INFO

Title: ethametsulfuron-methyl_CONF458_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431452
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

JOB |

Energies

Energy Value Units
SCF Done: -1760.95012523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7716 0.8090 -5.9538 6.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9842 -161.8944 -171.0004 -9.2099 11.2132 3.7166

JOB |

Energies

Energy Value Units
SCF Done: -1760.95012523 Eh
Zero-point correction 0.348319 Eh
Thermal correction to Energy 0.375716 Eh
Thermal correction to Enthalpy 0.376660 Eh
Thermal correction to Gibbs Free Energy 0.287892 Eh
Sum of electronic and zero-point Energies -1760.601806 Eh
Sum of electronic and thermal Energies -1760.574409 Eh
Sum of electronic and thermal Enthalpies -1760.573465 Eh
Sum of electronic and thermal Free Energies -1760.662233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7716 0.8090 -5.9538 6.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9842 -161.8944 -171.0004 -9.2099 11.2132 3.7166

JOB |

Energies

Energy Value Units
SCF Done: -1760.95012523 Eh

Energy Value Units
HF -1760.9501252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7716 0.8090 -5.9538 6.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9842 -161.8944 -171.0004 -9.2099 11.2132 3.7166

JOB |

Energies

Energy Value Units
SCF Done: -1760.95012523 Eh

Energy Value Units
HF -1760.9501252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7716 0.8090 -5.9538 6.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9842 -161.8944 -171.0004 -9.2099 11.2132 3.7166

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.10075677 Eh

Energy Value Units
HF -1761.1007568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8150 0.8922 -5.7389 6.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2883 -161.1550 -170.0232 -9.0609 10.8277 3.5790

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