GENERAL INFO

Title: folpet_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400516
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H4Cl3NO2S
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: -2329.61191707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7065 0.0004 1.0234 4.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5859 -126.8485 -119.3584 -0.0022 -4.8371 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2329.61191707 Eh
Zero-point correction 0.114772 Eh
Thermal correction to Energy 0.129272 Eh
Thermal correction to Enthalpy 0.130217 Eh
Thermal correction to Gibbs Free Energy 0.071107 Eh
Sum of electronic and zero-point Energies -2329.497145 Eh
Sum of electronic and thermal Energies -2329.482645 Eh
Sum of electronic and thermal Enthalpies -2329.481701 Eh
Sum of electronic and thermal Free Energies -2329.540810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7065 0.0004 1.0234 4.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5859 -126.8485 -119.3584 -0.0022 -4.8371 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2329.61191707 Eh

Energy Value Units
HF -2329.6119171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7065 0.0004 1.0234 4.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5859 -126.8485 -119.3584 -0.0022 -4.8371 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2329.61191707 Eh

Energy Value Units
HF -2329.6119171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7065 0.0004 1.0234 4.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5859 -126.8485 -119.3584 -0.0022 -4.8371 0.0005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2329.67587182 Eh

Energy Value Units
HF -2329.6758718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6019 0.0004 1.0283 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1166 -126.1870 -118.6580 -0.0022 -4.6392 0.0004

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