GENERAL INFO

Title: pyroxsulam_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430934
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: -1944.06377216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7405 2.2503 6.1229 10.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9823 -154.6995 -173.5362 -7.8317 9.3649 -1.2397

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377216 Eh
Zero-point correction 0.291754 Eh
Thermal correction to Energy 0.317983 Eh
Thermal correction to Enthalpy 0.318928 Eh
Thermal correction to Gibbs Free Energy 0.232602 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 -1943.831171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7405 2.2503 6.1229 10.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9823 -154.6995 -173.5362 -7.8317 9.3649 -1.2397

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377216 Eh

Energy Value Units
HF -1944.0637722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7405 2.2503 6.1229 10.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9823 -154.6995 -173.5362 -7.8317 9.3649 -1.2397

JOB |

Energies

Energy Value Units
SCF Done: -1944.06377216 Eh

Energy Value Units
HF -1944.0637722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7405 2.2503 6.1229 10.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9823 -154.6995 -173.5362 -7.8317 9.3649 -1.2397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1944.22976401 Eh

Energy Value Units
HF -1944.229764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4654 2.2259 5.7881 9.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5080 -153.8701 -172.4787 -8.0177 8.7008 -1.2077

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