GENERAL INFO

Title: Mancozeb_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352346
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H8N2S4
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: -1859.71642248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.2323 -0.0011 0.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4820 -81.3885 -91.1625 -0.0007 5.0922 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1859.71642248 Eh
Zero-point correction 0.125730 Eh
Thermal correction to Energy 0.137951 Eh
Thermal correction to Enthalpy 0.138895 Eh
Thermal correction to Gibbs Free Energy 0.085280 Eh
Sum of electronic and zero-point Energies -1859.590693 Eh
Sum of electronic and thermal Energies -1859.578472 Eh
Sum of electronic and thermal Enthalpies -1859.577527 Eh
Sum of electronic and thermal Free Energies -1859.631143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.2323 -0.0011 0.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4820 -81.3885 -91.1625 -0.0007 5.0922 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1859.71642248 Eh

Energy Value Units
HF -1859.7164225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.2323 -0.0011 0.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4820 -81.3885 -91.1625 -0.0007 5.0922 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1859.71642248 Eh

Energy Value Units
HF -1859.7164225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.2323 -0.0011 0.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4820 -81.3885 -91.1625 -0.0007 5.0922 -0.0004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1859.75803235 Eh

Energy Value Units
HF -1859.7580324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.2848 -0.0011 0.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9358 -81.4984 -90.2759 -0.0006 5.2017 -0.0004

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