GENERAL INFO

Title: 000019847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 O 4 S 2
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: -2251.68860215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0236 0.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1976 -124.5396 -125.2983 -10.1967 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2251.68860203 Eh
Zero-point correction 0.181589 Eh
Thermal correction to Energy 0.199305 Eh
Thermal correction to Enthalpy 0.200249 Eh
Thermal correction to Gibbs Free Energy 0.129688 Eh
Sum of electronic and zero-point Energies -2251.507013 Eh
Sum of electronic and thermal Energies -2251.489297 Eh
Sum of electronic and thermal Enthalpies -2251.488353 Eh
Sum of electronic and thermal Free Energies -2251.558914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0236 0.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4200 -125.3172 -125.2982 -10.1923 0.0002 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License