GENERAL INFO

Title: diclosulam_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431465
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H10Cl2FN5O3S
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: -2419.58196094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9491 3.4144 -2.8802 4.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8997 -157.2060 -172.5119 1.6307 16.5527 1.4797

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Energies

Energy Value Units
SCF Done: -2419.58196094 Eh
Zero-point correction 0.234118 Eh
Thermal correction to Energy 0.256586 Eh
Thermal correction to Enthalpy 0.257531 Eh
Thermal correction to Gibbs Free Energy 0.178473 Eh
Sum of electronic and zero-point Energies -2419.347843 Eh
Sum of electronic and thermal Energies -2419.325375 Eh
Sum of electronic and thermal Enthalpies -2419.324430 Eh
Sum of electronic and thermal Free Energies -2419.403488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9491 3.4144 -2.8802 4.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8997 -157.2060 -172.5119 1.6307 16.5527 1.4797

JOB |

Energies

Energy Value Units
SCF Done: -2419.58196094 Eh

Energy Value Units
HF -2419.5819609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9491 3.4144 -2.8802 4.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8997 -157.2060 -172.5119 1.6307 16.5527 1.4797

JOB |

Energies

Energy Value Units
SCF Done: -2419.58196094 Eh

Energy Value Units
HF -2419.5819609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9491 3.4144 -2.8802 4.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8997 -157.2060 -172.5119 1.6307 16.5527 1.4797

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2419.72610897 Eh

Energy Value Units
HF -2419.726109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9223 3.3343 -2.7379 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5477 -156.1913 -170.9986 1.8187 15.8932 1.7116

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