GENERAL INFO

Title: chlorimuron-ethyl_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431526
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: -2109.80451103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3617 5.1767 -3.2442 6.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8114 -163.6980 -172.5965 -0.1152 21.2840 5.4843

JOB |

Energies

Energy Value Units
SCF Done: -2109.80451103 Eh
Zero-point correction 0.305362 Eh
Thermal correction to Energy 0.330897 Eh
Thermal correction to Enthalpy 0.331841 Eh
Thermal correction to Gibbs Free Energy 0.246769 Eh
Sum of electronic and zero-point Energies -2109.499149 Eh
Sum of electronic and thermal Energies -2109.473614 Eh
Sum of electronic and thermal Enthalpies -2109.472670 Eh
Sum of electronic and thermal Free Energies -2109.557742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3617 5.1767 -3.2442 6.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8114 -163.6980 -172.5965 -0.1152 21.2840 5.4843

JOB |

Energies

Energy Value Units
SCF Done: -2109.80451103 Eh

Energy Value Units
HF -2109.804511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3617 5.1767 -3.2442 6.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8114 -163.6980 -172.5965 -0.1152 21.2840 5.4843

JOB |

Energies

Energy Value Units
SCF Done: -2109.80451103 Eh

Energy Value Units
HF -2109.804511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3617 5.1767 -3.2442 6.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8114 -163.6980 -172.5965 -0.1152 21.2840 5.4843

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2109.95202197 Eh

Energy Value Units
HF -2109.952022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2857 5.1077 -3.0772 6.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7963 -162.6942 -171.4995 -0.3716 20.6458 5.3485

Report data Creative Commons License
This HTML file Creative Commons License