GENERAL INFO

Title: sulcotrione_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377556
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClO5S
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: -1776.11987044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8992 -3.5070 -2.5537 8.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3293 -138.6271 -136.6691 2.5849 7.8700 -1.1277

JOB |

Energies

Energy Value Units
SCF Done: -1776.11987044 Eh
Zero-point correction 0.249987 Eh
Thermal correction to Energy 0.269466 Eh
Thermal correction to Enthalpy 0.270410 Eh
Thermal correction to Gibbs Free Energy 0.200300 Eh
Sum of electronic and zero-point Energies -1775.869884 Eh
Sum of electronic and thermal Energies -1775.850405 Eh
Sum of electronic and thermal Enthalpies -1775.849461 Eh
Sum of electronic and thermal Free Energies -1775.919571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8992 -3.5070 -2.5537 8.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3293 -138.6271 -136.6692 2.5849 7.8700 -1.1277

JOB |

Energies

Energy Value Units
SCF Done: -1776.11987044 Eh

Energy Value Units
HF -1776.1198704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8992 -3.5070 -2.5537 8.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3293 -138.6271 -136.6691 2.5849 7.8700 -1.1277

JOB |

Energies

Energy Value Units
SCF Done: -1776.11987044 Eh

Energy Value Units
HF -1776.1198704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8992 -3.5070 -2.5537 8.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3293 -138.6271 -136.6691 2.5849 7.8700 -1.1277

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1776.23612975 Eh

Energy Value Units
HF -1776.2361297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7056 -3.3355 -2.4264 7.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4972 -137.7804 -135.8132 2.2286 7.3967 -1.1436

Report data Creative Commons License
This HTML file Creative Commons License