GENERAL INFO

Title: flazasulfuron_CONF118_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431423
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: -1850.64942802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 -4.1470 5.1693 7.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1038 -152.6687 -160.9650 -3.6923 19.0260 -6.6158

JOB |

Energies

Energy Value Units
SCF Done: -1850.64942802 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 0.211385 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 -1850.354836 Eh
Sum of electronic and thermal Free Energies -1850.438043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 -4.1470 5.1693 7.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1038 -152.6687 -160.9650 -3.6923 19.0260 -6.6158

JOB |

Energies

Energy Value Units
SCF Done: -1850.64942802 Eh

Energy Value Units
HF -1850.649428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 -4.1470 5.1693 7.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1038 -152.6687 -160.9650 -3.6923 19.0260 -6.6158

JOB |

Energies

Energy Value Units
SCF Done: -1850.64942802 Eh

Energy Value Units
HF -1850.649428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 -4.1470 5.1693 7.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1038 -152.6687 -160.9650 -3.6923 19.0260 -6.6158

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1850.80551220 Eh

Energy Value Units
HF -1850.8055122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3596 -3.8272 4.9896 7.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1449 -151.8371 -159.8283 -3.7041 17.8590 -6.2632

Report data Creative Commons License
This HTML file Creative Commons License