GENERAL INFO

Title: 000093227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -2212.40802477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 6.2360 0.0175 6.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4574 -114.9990 -118.5740 -0.0104 2.7310 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -2212.40800752 Eh
Zero-point correction 0.152860 Eh
Thermal correction to Energy 0.169933 Eh
Thermal correction to Enthalpy 0.170877 Eh
Thermal correction to Gibbs Free Energy 0.104150 Eh
Sum of electronic and zero-point Energies -2212.255147 Eh
Sum of electronic and thermal Energies -2212.238074 Eh
Sum of electronic and thermal Enthalpies -2212.237130 Eh
Sum of electronic and thermal Free Energies -2212.303857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -6.2359 -0.0485 6.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3016 -116.6900 -118.7304 0.0222 -2.6056 0.0504

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