GENERAL INFO

Title: ethaboxam_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397346
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: -1634.04113475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4046 -6.4752 -1.5196 7.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1145 -136.2119 -150.3067 1.7320 -12.4936 -4.2334

JOB |

Energies

Energy Value Units
SCF Done: -1634.04113475 Eh
Zero-point correction 0.285005 Eh
Thermal correction to Energy 0.307086 Eh
Thermal correction to Enthalpy 0.308030 Eh
Thermal correction to Gibbs Free Energy 0.228880 Eh
Sum of electronic and zero-point Energies -1633.756130 Eh
Sum of electronic and thermal Energies -1633.734049 Eh
Sum of electronic and thermal Enthalpies -1633.733105 Eh
Sum of electronic and thermal Free Energies -1633.812255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4046 -6.4752 -1.5196 7.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1145 -136.2119 -150.3067 1.7320 -12.4936 -4.2334

JOB |

Energies

Energy Value Units
SCF Done: -1634.04113475 Eh

Energy Value Units
HF -1634.0411348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4046 -6.4752 -1.5196 7.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1145 -136.2119 -150.3067 1.7320 -12.4936 -4.2334

JOB |

Energies

Energy Value Units
SCF Done: -1634.04113475 Eh

Energy Value Units
HF -1634.0411348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4046 -6.4752 -1.5196 7.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1145 -136.2119 -150.3067 1.7320 -12.4936 -4.2334

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1634.11589818 Eh

Energy Value Units
HF -1634.1158982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4225 -6.3670 -1.5815 7.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9387 -135.8599 -149.9140 1.6313 -12.4894 -4.2604

Report data Creative Commons License
This HTML file Creative Commons License