GENERAL INFO

Title: pyroxsulam_CONF47_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430932
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: -1944.06377214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7410 2.2533 6.1231 10.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9831 -154.7022 -173.5367 -7.8229 9.3646 -1.2405

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377214 Eh
Zero-point correction 0.291754 Eh
Thermal correction to Energy 0.317984 Eh
Thermal correction to Enthalpy 0.318928 Eh
Thermal correction to Gibbs Free Energy 0.232599 Eh
Sum of electronic and zero-point Energies -1943.772018 Eh
Sum of electronic and thermal Energies -1943.745788 Eh
Sum of electronic and thermal Enthalpies -1943.744844 Eh
Sum of electronic and thermal Free Energies -1943.831173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7410 2.2533 6.1231 10.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9831 -154.7022 -173.5367 -7.8229 9.3646 -1.2405

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377214 Eh

Energy Value Units
HF -1944.0637721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7410 2.2533 6.1231 10.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9831 -154.7022 -173.5367 -7.8229 9.3646 -1.2405

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377214 Eh

Energy Value Units
HF -1944.0637721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7410 2.2533 6.1231 10.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9831 -154.7022 -173.5367 -7.8229 9.3646 -1.2405

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1944.22976446 Eh

Energy Value Units
HF -1944.2297645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4659 2.2288 5.7883 9.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5089 -153.8726 -172.4792 -8.0092 8.7006 -1.2086

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