GENERAL INFO

Title: cyazofamid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424332
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: -1731.27131578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7424 -2.8694 4.3450 7.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1998 -148.3932 -128.1753 -3.4076 10.4545 -6.4619

JOB |

Energies

Energy Value Units
SCF Done: -1731.27131578 Eh
Zero-point correction 0.250324 Eh
Thermal correction to Energy 0.270906 Eh
Thermal correction to Enthalpy 0.271850 Eh
Thermal correction to Gibbs Free Energy 0.199203 Eh
Sum of electronic and zero-point Energies -1731.020991 Eh
Sum of electronic and thermal Energies -1731.000410 Eh
Sum of electronic and thermal Enthalpies -1730.999465 Eh
Sum of electronic and thermal Free Energies -1731.072113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7424 -2.8694 4.3450 7.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1998 -148.3932 -128.1753 -3.4076 10.4545 -6.4619

JOB |

Energies

Energy Value Units
SCF Done: -1731.27131578 Eh

Energy Value Units
HF -1731.2713158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7424 -2.8694 4.3450 7.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1998 -148.3932 -128.1753 -3.4076 10.4545 -6.4619

JOB |

Energies

Energy Value Units
SCF Done: -1731.27131578 Eh

Energy Value Units
HF -1731.2713158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7424 -2.8694 4.3450 7.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1998 -148.3932 -128.1753 -3.4076 10.4545 -6.4619

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1731.39483866 Eh

Energy Value Units
HF -1731.3948387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6524 -2.8540 4.2001 7.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8420 -147.0620 -127.7192 -3.5008 10.2300 -6.4019

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