GENERAL INFO

Title: ethaboxam_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397347
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: -1634.04113471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4130 -6.4711 -1.5316 7.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1045 -136.1912 -150.3310 1.7656 -12.4913 -4.2041

JOB |

Energies

Energy Value Units
SCF Done: -1634.04113471 Eh
Zero-point correction 0.284997 Eh
Thermal correction to Energy 0.307083 Eh
Thermal correction to Enthalpy 0.308027 Eh
Thermal correction to Gibbs Free Energy 0.228844 Eh
Sum of electronic and zero-point Energies -1633.756138 Eh
Sum of electronic and thermal Energies -1633.734052 Eh
Sum of electronic and thermal Enthalpies -1633.733108 Eh
Sum of electronic and thermal Free Energies -1633.812291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4130 -6.4711 -1.5316 7.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1045 -136.1912 -150.3310 1.7655 -12.4913 -4.2041

JOB |

Energies

Energy Value Units
SCF Done: -1634.04113471 Eh

Energy Value Units
HF -1634.0411347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4130 -6.4711 -1.5316 7.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1045 -136.1912 -150.3310 1.7655 -12.4913 -4.2041

JOB |

Energies

Energy Value Units
SCF Done: -1634.04113471 Eh

Energy Value Units
HF -1634.0411347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4130 -6.4711 -1.5316 7.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1045 -136.1912 -150.3310 1.7655 -12.4913 -4.2041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1634.11589944 Eh

Energy Value Units
HF -1634.1158994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4306 -6.3627 -1.5932 7.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9293 -135.8388 -149.9388 1.6647 -12.4884 -4.2311

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