GENERAL INFO

Title: cloransulam-methyl_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430756
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13ClFN5O5S
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: -2187.91857687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4162 0.9613 5.2522 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3258 -171.0445 -178.2686 -21.5224 -9.4872 -7.5475

JOB |

Energies

Energy Value Units
SCF Done: -2187.91857687 Eh
Zero-point correction 0.287500 Eh
Thermal correction to Energy 0.312606 Eh
Thermal correction to Enthalpy 0.313550 Eh
Thermal correction to Gibbs Free Energy 0.231034 Eh
Sum of electronic and zero-point Energies -2187.631077 Eh
Sum of electronic and thermal Energies -2187.605971 Eh
Sum of electronic and thermal Enthalpies -2187.605026 Eh
Sum of electronic and thermal Free Energies -2187.687542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4162 0.9613 5.2522 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3258 -171.0445 -178.2686 -21.5224 -9.4872 -7.5475

JOB |

Energies

Energy Value Units
SCF Done: -2187.91857687 Eh

Energy Value Units
HF -2187.9185769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4162 0.9613 5.2522 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3258 -171.0445 -178.2686 -21.5224 -9.4872 -7.5475

JOB |

Energies

Energy Value Units
SCF Done: -2187.91857687 Eh

Energy Value Units
HF -2187.9185769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4162 0.9613 5.2522 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3258 -171.0445 -178.2686 -21.5224 -9.4872 -7.5475

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2188.07241505 Eh

Energy Value Units
HF -2188.072415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2598 0.7910 5.1264 7.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3441 -169.6348 -177.2365 -20.6323 -9.2371 -7.4654

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