GENERAL INFO

Title: flazasulfuron_CONF119_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431422
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H12F3N5O5S
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: -1850.64942808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3228 -4.1469 5.1684 7.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0998 -152.6633 -160.9719 3.6916 -19.0234 -6.6179

JOB |

Energies

Energy Value Units
SCF Done: -1850.64942808 Eh
Zero-point correction 0.268953 Eh
Thermal correction to Energy 0.293646 Eh
Thermal correction to Enthalpy 0.294590 Eh
Thermal correction to Gibbs Free Energy 0.211389 Eh
Sum of electronic and zero-point Energies -1850.380475 Eh
Sum of electronic and thermal Energies -1850.355782 Eh
Sum of electronic and thermal Enthalpies -1850.354838 Eh
Sum of electronic and thermal Free Energies -1850.438039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3228 -4.1469 5.1684 7.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0998 -152.6633 -160.9719 3.6916 -19.0235 -6.6179

JOB |

Energies

Energy Value Units
SCF Done: -1850.64942808 Eh

Energy Value Units
HF -1850.6494281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3228 -4.1469 5.1684 7.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0998 -152.6633 -160.9719 3.6916 -19.0234 -6.6179

JOB |

Energies

Energy Value Units
SCF Done: -1850.64942808 Eh

Energy Value Units
HF -1850.6494281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3228 -4.1469 5.1684 7.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0998 -152.6633 -160.9719 3.6916 -19.0234 -6.6179

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1850.80551433 Eh

Energy Value Units
HF -1850.8055143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3598 -3.8272 4.9888 7.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1413 -151.8319 -159.8348 3.7033 -17.8565 -6.2651

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