GENERAL INFO

Title: 000100651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 O 5 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: -1788.91937529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0651 -3.5015 -0.7434 7.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4564 -102.4407 -101.1281 5.7647 4.5385 8.0389

JOB |

Energies

Energy Value Units
SCF Done: -1788.91934353 Eh
Zero-point correction 0.137370 Eh
Thermal correction to Energy 0.153506 Eh
Thermal correction to Enthalpy 0.154450 Eh
Thermal correction to Gibbs Free Energy 0.092159 Eh
Sum of electronic and zero-point Energies -1788.781973 Eh
Sum of electronic and thermal Energies -1788.765838 Eh
Sum of electronic and thermal Enthalpies -1788.764894 Eh
Sum of electronic and thermal Free Energies -1788.827184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0711 -3.2662 1.4371 7.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7062 -109.0850 -94.4078 -3.2639 4.5610 -6.2254

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