GENERAL INFO

Title: 000257600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2157.10086991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4458 4.2900 -2.3828 5.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5464 -158.0540 -139.2090 0.3113 4.2067 -1.2365

JOB |

Energies

Energy Value Units
SCF Done: -2157.10090589 Eh
Zero-point correction 0.205823 Eh
Thermal correction to Energy 0.226113 Eh
Thermal correction to Enthalpy 0.227057 Eh
Thermal correction to Gibbs Free Energy 0.152745 Eh
Sum of electronic and zero-point Energies -2156.895082 Eh
Sum of electronic and thermal Energies -2156.874793 Eh
Sum of electronic and thermal Enthalpies -2156.873849 Eh
Sum of electronic and thermal Free Energies -2156.948161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4657 3.1529 3.7482 5.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9533 -157.9334 -140.6726 -2.3942 4.6592 -6.2070

Report data Creative Commons License
This HTML file Creative Commons License