GENERAL INFO

Title: Mancozeb_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352347
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: -1859.71324815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9344 -93.9686 -93.2407 -11.8562 2.9364 2.1119

JOB |

Energies

Energy Value Units
SCF Done: -1859.71324815 Eh
Zero-point correction 0.124995 Eh
Thermal correction to Energy 0.137633 Eh
Thermal correction to Enthalpy 0.138577 Eh
Thermal correction to Gibbs Free Energy 0.083213 Eh
Sum of electronic and zero-point Energies -1859.588253 Eh
Sum of electronic and thermal Energies -1859.575615 Eh
Sum of electronic and thermal Enthalpies -1859.574671 Eh
Sum of electronic and thermal Free Energies -1859.630035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9344 -93.9686 -93.2407 -11.8562 2.9364 2.1119

JOB |

Energies

Energy Value Units
SCF Done: -1859.71324815 Eh

Energy Value Units
HF -1859.7132482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9343 -93.9686 -93.2407 -11.8562 2.9364 2.1119

JOB |

Energies

Energy Value Units
SCF Done: -1859.71324815 Eh

Energy Value Units
HF -1859.7132482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9343 -93.9686 -93.2407 -11.8562 2.9364 2.1119

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1859.75536230 Eh

Energy Value Units
HF -1859.7553623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3478 -92.9473 -92.6966 -12.2506 2.5171 2.0517

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