GENERAL INFO

Title: Mancozeb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352348
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: -1859.71624425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 1.7089 0.0002 1.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4052 -76.9384 -92.5715 -0.0059 -6.8986 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1859.71624425 Eh
Zero-point correction 0.125524 Eh
Thermal correction to Energy 0.137748 Eh
Thermal correction to Enthalpy 0.138692 Eh
Thermal correction to Gibbs Free Energy 0.085043 Eh
Sum of electronic and zero-point Energies -1859.590721 Eh
Sum of electronic and thermal Energies -1859.578497 Eh
Sum of electronic and thermal Enthalpies -1859.577553 Eh
Sum of electronic and thermal Free Energies -1859.631201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 1.7089 0.0002 1.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4052 -76.9384 -92.5715 -0.0059 -6.8986 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1859.71624425 Eh

Energy Value Units
HF -1859.7162443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 1.7089 0.0002 1.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4052 -76.9384 -92.5715 -0.0059 -6.8986 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1859.71624425 Eh

Energy Value Units
HF -1859.7162443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 1.7089 0.0002 1.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4052 -76.9384 -92.5715 -0.0059 -6.8986 -0.0023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1859.75763845 Eh

Energy Value Units
HF -1859.7576384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 1.7689 0.0002 1.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7924 -77.2383 -91.6606 -0.0057 -6.9049 -0.0021

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