GENERAL INFO

Title: flazasulfuron_CONF126_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431421
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: -1850.64851830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1595 -3.8013 4.0252 5.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5569 -155.5179 -172.7119 8.0651 -18.8132 0.2737

JOB |

Energies

Energy Value Units
SCF Done: -1850.64851830 Eh
Zero-point correction 0.268649 Eh
Thermal correction to Energy 0.293349 Eh
Thermal correction to Enthalpy 0.294294 Eh
Thermal correction to Gibbs Free Energy 0.212313 Eh
Sum of electronic and zero-point Energies -1850.379869 Eh
Sum of electronic and thermal Energies -1850.355169 Eh
Sum of electronic and thermal Enthalpies -1850.354225 Eh
Sum of electronic and thermal Free Energies -1850.436206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1595 -3.8013 4.0252 5.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5568 -155.5179 -172.7119 8.0651 -18.8132 0.2737

JOB |

Energies

Energy Value Units
SCF Done: -1850.64851830 Eh

Energy Value Units
HF -1850.6485183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1595 -3.8013 4.0252 5.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5568 -155.5179 -172.7119 8.0651 -18.8132 0.2737

JOB |

Energies

Energy Value Units
SCF Done: -1850.64851830 Eh

Energy Value Units
HF -1850.6485183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1595 -3.8013 4.0252 5.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5568 -155.5179 -172.7119 8.0651 -18.8132 0.2737

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1850.80432995 Eh

Energy Value Units
HF -1850.8043299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4282 -3.5460 3.9938 5.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0237 -154.5450 -171.1400 7.9581 -17.9810 0.4330

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