GENERAL INFO

Title: pyroxsulam_CONF46_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430933
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N6O5S
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: -1944.06377217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 2.2494 6.1230 10.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9806 -154.6981 -173.5365 -7.8347 9.3650 -1.2390

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377217 Eh
Zero-point correction 0.291754 Eh
Thermal correction to Energy 0.317983 Eh
Thermal correction to Enthalpy 0.318927 Eh
Thermal correction to Gibbs Free Energy 0.232603 Eh
Sum of electronic and zero-point Energies -1943.772018 Eh
Sum of electronic and thermal Energies -1943.745789 Eh
Sum of electronic and thermal Enthalpies -1943.744845 Eh
Sum of electronic and thermal Free Energies -1943.831169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 2.2494 6.1230 10.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9806 -154.6981 -173.5365 -7.8347 9.3650 -1.2390

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377217 Eh

Energy Value Units
HF -1944.0637722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 2.2494 6.1230 10.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9806 -154.6981 -173.5365 -7.8347 9.3650 -1.2390

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377217 Eh

Energy Value Units
HF -1944.0637722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 2.2494 6.1230 10.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9806 -154.6981 -173.5365 -7.8347 9.3650 -1.2390

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1944.22976272 Eh

Energy Value Units
HF -1944.2297627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4655 2.2251 5.7882 9.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5063 -153.8688 -172.4790 -8.0205 8.7009 -1.2069

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