GENERAL INFO

Title: chlorimuron-ethyl_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431528
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClN4O6S
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: -2109.80451096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3631 5.1749 -3.2459 6.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8206 -163.6848 -172.5982 -0.1086 21.2790 5.4886

JOB |

Energies

Energy Value Units
SCF Done: -2109.80451096 Eh
Zero-point correction 0.305361 Eh
Thermal correction to Energy 0.330896 Eh
Thermal correction to Enthalpy 0.331840 Eh
Thermal correction to Gibbs Free Energy 0.246770 Eh
Sum of electronic and zero-point Energies -2109.499150 Eh
Sum of electronic and thermal Energies -2109.473615 Eh
Sum of electronic and thermal Enthalpies -2109.472671 Eh
Sum of electronic and thermal Free Energies -2109.557741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3631 5.1749 -3.2459 6.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8206 -163.6848 -172.5982 -0.1086 21.2790 5.4886

JOB |

Energies

Energy Value Units
SCF Done: -2109.80451096 Eh

Energy Value Units
HF -2109.804511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3631 5.1749 -3.2459 6.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8206 -163.6848 -172.5982 -0.1086 21.2790 5.4886

JOB |

Energies

Energy Value Units
SCF Done: -2109.80451096 Eh

Energy Value Units
HF -2109.804511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3631 5.1749 -3.2459 6.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8206 -163.6848 -172.5982 -0.1086 21.2790 5.4886

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2109.95202449 Eh

Energy Value Units
HF -2109.9520245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2871 5.1061 -3.0788 6.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8051 -162.6814 -171.5014 -0.3655 20.6409 5.3525

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