GENERAL INFO

Title: flucetosulfuron_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431381
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22FN5O8S
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: -2073.28273950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3062 1.6078 -2.6566 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2935 -215.3191 -192.4814 16.7608 -6.9791 2.9918

JOB |

Energies

Energy Value Units
SCF Done: -2073.28273950 Eh
Zero-point correction 0.417857 Eh
Thermal correction to Energy 0.450195 Eh
Thermal correction to Enthalpy 0.451139 Eh
Thermal correction to Gibbs Free Energy 0.353078 Eh
Sum of electronic and zero-point Energies -2072.864882 Eh
Sum of electronic and thermal Energies -2072.832545 Eh
Sum of electronic and thermal Enthalpies -2072.831600 Eh
Sum of electronic and thermal Free Energies -2072.929662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3062 1.6078 -2.6566 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2935 -215.3191 -192.4814 16.7608 -6.9791 2.9918

JOB |

Energies

Energy Value Units
SCF Done: -2073.28273950 Eh

Energy Value Units
HF -2073.2827395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3062 1.6078 -2.6566 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2935 -215.3191 -192.4814 16.7608 -6.9791 2.9918

JOB |

Energies

Energy Value Units
SCF Done: -2073.28273950 Eh

Energy Value Units
HF -2073.2827395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3062 1.6078 -2.6566 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2935 -215.3191 -192.4814 16.7608 -6.9791 2.9918

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.45250062 Eh

Energy Value Units
HF -2073.4525006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4390 1.7033 -2.4146 3.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6490 -213.2699 -191.5175 15.9771 -6.7319 2.6490

Report data Creative Commons License
This HTML file Creative Commons License