GENERAL INFO

Title: cyazofamid_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237187
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H13ClN4O2S
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: -1731.27092758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8926 -2.7150 3.5613 9.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4029 -144.4543 -129.6728 -1.8788 -4.2526 -6.1685

JOB |

Energies

Energy Value Units
SCF Done: -1731.27092758 Eh
Zero-point correction 0.250423 Eh
Thermal correction to Energy 0.271120 Eh
Thermal correction to Enthalpy 0.272065 Eh
Thermal correction to Gibbs Free Energy 0.199187 Eh
Sum of electronic and zero-point Energies -1731.020504 Eh
Sum of electronic and thermal Energies -1730.999807 Eh
Sum of electronic and thermal Enthalpies -1730.998863 Eh
Sum of electronic and thermal Free Energies -1731.071740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8926 -2.7150 3.5613 9.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4029 -144.4543 -129.6728 -1.8788 -4.2526 -6.1685

JOB |

Energies

Energy Value Units
SCF Done: -1731.27092758 Eh

Energy Value Units
HF -1731.2709276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8926 -2.7150 3.5613 9.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4029 -144.4543 -129.6728 -1.8788 -4.2526 -6.1685

JOB |

Energies

Energy Value Units
SCF Done: -1731.27092758 Eh

Energy Value Units
HF -1731.2709276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8926 -2.7150 3.5613 9.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4029 -144.4543 -129.6728 -1.8788 -4.2526 -6.1685

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1731.39453885 Eh

Energy Value Units
HF -1731.3945388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7403 -2.7084 3.4427 9.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9508 -143.2740 -129.0455 -1.7109 -4.2752 -6.0845

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