GENERAL INFO

Title: triasulfuron_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430828
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.80119448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 5.1054 -2.8587 5.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8727 -159.9907 -167.5786 18.3626 -7.8862 1.0490

JOB |

Energies

Energy Value Units
SCF Done: -2051.80119448 Eh
Zero-point correction 0.311725 Eh
Thermal correction to Energy 0.336883 Eh
Thermal correction to Enthalpy 0.337828 Eh
Thermal correction to Gibbs Free Energy 0.252910 Eh
Sum of electronic and zero-point Energies -2051.489470 Eh
Sum of electronic and thermal Energies -2051.464311 Eh
Sum of electronic and thermal Enthalpies -2051.463367 Eh
Sum of electronic and thermal Free Energies -2051.548284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 5.1054 -2.8587 5.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8727 -159.9907 -167.5786 18.3626 -7.8862 1.0490

JOB |

Energies

Energy Value Units
SCF Done: -2051.80119448 Eh

Energy Value Units
HF -2051.8011945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 5.1054 -2.8587 5.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8727 -159.9907 -167.5786 18.3626 -7.8862 1.0490

JOB |

Energies

Energy Value Units
SCF Done: -2051.80119448 Eh

Energy Value Units
HF -2051.8011945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 5.1054 -2.8587 5.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8727 -159.9907 -167.5786 18.3626 -7.8862 1.0490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.94464202 Eh

Energy Value Units
HF -2051.944642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4766 4.9931 -2.6802 5.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1863 -159.2124 -166.5115 17.6375 -7.6248 1.1392

Report data Creative Commons License
This HTML file Creative Commons License