GENERAL INFO

Title: 000081525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 2 O 5 P 1 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: -2308.84331201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9469 2.3368 2.0784 7.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2209 -141.1904 -119.5972 -2.5728 8.4143 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -2308.84324178 Eh
Zero-point correction 0.201091 Eh
Thermal correction to Energy 0.221754 Eh
Thermal correction to Enthalpy 0.222698 Eh
Thermal correction to Gibbs Free Energy 0.148017 Eh
Sum of electronic and zero-point Energies -2308.642151 Eh
Sum of electronic and thermal Energies -2308.621488 Eh
Sum of electronic and thermal Enthalpies -2308.620544 Eh
Sum of electronic and thermal Free Energies -2308.695225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2010 -3.7276 -2.3832 7.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5526 -139.1238 -118.2285 -5.4194 -10.1641 6.0277

Report data Creative Commons License
This HTML file Creative Commons License