GENERAL INFO

Title: ethaboxam_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273679
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16N4OS2
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: -1634.04188002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4388 -1.7655 -4.4498 6.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9519 -143.8349 -145.3780 15.7799 -9.1610 8.0019

JOB |

Energies

Energy Value Units
SCF Done: -1634.04188002 Eh
Zero-point correction 0.285157 Eh
Thermal correction to Energy 0.307141 Eh
Thermal correction to Enthalpy 0.308085 Eh
Thermal correction to Gibbs Free Energy 0.229958 Eh
Sum of electronic and zero-point Energies -1633.756723 Eh
Sum of electronic and thermal Energies -1633.734739 Eh
Sum of electronic and thermal Enthalpies -1633.733795 Eh
Sum of electronic and thermal Free Energies -1633.811922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4388 -1.7655 -4.4498 6.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9519 -143.8349 -145.3780 15.7799 -9.1610 8.0019

JOB |

Energies

Energy Value Units
SCF Done: -1634.04188002 Eh

Energy Value Units
HF -1634.04188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4388 -1.7655 -4.4498 6.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9518 -143.8349 -145.3780 15.7799 -9.1610 8.0018

JOB |

Energies

Energy Value Units
SCF Done: -1634.04188002 Eh

Energy Value Units
HF -1634.04188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4388 -1.7655 -4.4498 6.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9518 -143.8349 -145.3780 15.7799 -9.1610 8.0018

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1634.11683398 Eh

Energy Value Units
HF -1634.116834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4436 -1.6446 -4.3880 6.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7900 -143.5922 -144.9040 15.6852 -9.1205 8.0581

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