GENERAL INFO

Title: cyazofamid_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424330
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: -1731.27123057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9620 -3.9986 1.6533 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7363 -146.8574 -134.3527 11.9610 -3.9295 2.3116

JOB |

Energies

Energy Value Units
SCF Done: -1731.27123057 Eh
Zero-point correction 0.250317 Eh
Thermal correction to Energy 0.271110 Eh
Thermal correction to Enthalpy 0.272055 Eh
Thermal correction to Gibbs Free Energy 0.198963 Eh
Sum of electronic and zero-point Energies -1731.020914 Eh
Sum of electronic and thermal Energies -1731.000120 Eh
Sum of electronic and thermal Enthalpies -1730.999176 Eh
Sum of electronic and thermal Free Energies -1731.072267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9620 -3.9986 1.6533 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7363 -146.8574 -134.3527 11.9610 -3.9295 2.3116

JOB |

Energies

Energy Value Units
SCF Done: -1731.27123057 Eh

Energy Value Units
HF -1731.2712306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9620 -3.9986 1.6533 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7363 -146.8574 -134.3527 11.9610 -3.9295 2.3116

JOB |

Energies

Energy Value Units
SCF Done: -1731.27123057 Eh

Energy Value Units
HF -1731.2712306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9620 -3.9986 1.6533 4.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7363 -146.8574 -134.3527 11.9610 -3.9295 2.3116

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1731.39486409 Eh

Energy Value Units
HF -1731.3948641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9865 -3.9195 1.5933 4.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9733 -145.8949 -133.4851 11.6998 -3.8617 2.1686

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