GENERAL INFO

Title: ethametsulfuron-methyl_CONF465_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431451
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: -1760.94969187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 6.0775 -3.7579 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4284 -160.7379 -170.9465 -7.2424 -22.0673 3.7294

JOB |

Energies

Energy Value Units
SCF Done: -1760.94969187 Eh
Zero-point correction 0.348382 Eh
Thermal correction to Energy 0.375667 Eh
Thermal correction to Enthalpy 0.376611 Eh
Thermal correction to Gibbs Free Energy 0.288290 Eh
Sum of electronic and zero-point Energies -1760.601310 Eh
Sum of electronic and thermal Energies -1760.574025 Eh
Sum of electronic and thermal Enthalpies -1760.573081 Eh
Sum of electronic and thermal Free Energies -1760.661402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 6.0775 -3.7579 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4284 -160.7379 -170.9465 -7.2424 -22.0673 3.7294

JOB |

Energies

Energy Value Units
SCF Done: -1760.94969187 Eh

Energy Value Units
HF -1760.9496919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 6.0775 -3.7579 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4284 -160.7379 -170.9465 -7.2424 -22.0673 3.7294

JOB |

Energies

Energy Value Units
SCF Done: -1760.94969187 Eh

Energy Value Units
HF -1760.9496919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 6.0775 -3.7579 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4284 -160.7379 -170.9465 -7.2424 -22.0673 3.7294

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.10045684 Eh

Energy Value Units
HF -1761.1004568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3134 5.9085 -3.6043 7.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8123 -160.0077 -169.9207 -6.4793 -21.2023 3.6737

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