GENERAL INFO

Title: 000019583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 4 O 3 S 1
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: -2847.43603686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 0.0201 3.2985 3.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1651 -138.3645 -144.5869 -0.0679 -2.8571 -0.0430

JOB |

Energies

Energy Value Units
SCF Done: -2847.43602822 Eh
Zero-point correction 0.136977 Eh
Thermal correction to Energy 0.156585 Eh
Thermal correction to Enthalpy 0.157529 Eh
Thermal correction to Gibbs Free Energy 0.085083 Eh
Sum of electronic and zero-point Energies -2847.299051 Eh
Sum of electronic and thermal Energies -2847.279443 Eh
Sum of electronic and thermal Enthalpies -2847.278499 Eh
Sum of electronic and thermal Free Energies -2847.350945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 0.0012 3.2986 3.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3091 -138.3646 -144.7902 -0.0242 4.1294 0.0096

Report data Creative Commons License
This HTML file Creative Commons License