GENERAL INFO

Title: flazasulfuron_CONF116_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431424
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
-4.3222 -4.1479 5.1675 7.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0997 -152.6629 -160.9674 -3.6945 19.0223 -6.6155

JOB |

Energies

Energy Value Units
SCF Done: -1850.64942808 Eh
Zero-point correction 0.268954 Eh
Thermal correction to Energy 0.293647 Eh
Thermal correction to Enthalpy 0.294592 Eh
Thermal correction to Gibbs Free Energy 0.211383 Eh
Sum of electronic and zero-point Energies -1850.380474 Eh
Sum of electronic and thermal Energies -1850.355781 Eh
Sum of electronic and thermal Enthalpies -1850.354837 Eh
Sum of electronic and thermal Free Energies -1850.438045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3222 -4.1479 5.1675 7.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0997 -152.6629 -160.9674 -3.6945 19.0223 -6.6155

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
-4.3222 -4.1479 5.1675 7.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0997 -152.6629 -160.9674 -3.6945 19.0223 -6.6155

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
-4.3222 -4.1479 5.1675 7.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0997 -152.6629 -160.9674 -3.6945 19.0223 -6.6155

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1850.80551413 Eh

Energy Value Units
HF -1850.8055141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3593 -3.8281 4.9878 7.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1410 -151.8315 -159.8306 -3.7062 17.8556 -6.2628

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