GENERAL INFO

Title: cyazofamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424333
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: -1731.27122997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -4.0022 1.6495 4.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7510 -146.8439 -134.3566 -11.9492 3.9626 2.3220

JOB |

Energies

Energy Value Units
SCF Done: -1731.27122997 Eh
Zero-point correction 0.250315 Eh
Thermal correction to Energy 0.271109 Eh
Thermal correction to Enthalpy 0.272054 Eh
Thermal correction to Gibbs Free Energy 0.198958 Eh
Sum of electronic and zero-point Energies -1731.020915 Eh
Sum of electronic and thermal Energies -1731.000121 Eh
Sum of electronic and thermal Enthalpies -1730.999176 Eh
Sum of electronic and thermal Free Energies -1731.072271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -4.0022 1.6495 4.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7510 -146.8439 -134.3566 -11.9492 3.9626 2.3220

JOB |

Energies

Energy Value Units
SCF Done: -1731.27122997 Eh

Energy Value Units
HF -1731.27123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -4.0022 1.6495 4.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7510 -146.8439 -134.3566 -11.9492 3.9626 2.3220

JOB |

Energies

Energy Value Units
SCF Done: -1731.27122997 Eh

Energy Value Units
HF -1731.27123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -4.0022 1.6495 4.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7510 -146.8439 -134.3566 -11.9492 3.9626 2.3220

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1731.39485815 Eh

Energy Value Units
HF -1731.3948582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9843 -3.9228 1.5901 4.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9864 -145.8825 -133.4886 -11.6891 3.8921 2.1780

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