GENERAL INFO

Title: 000118241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 O 5 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: -1350.67479798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0818 0.1069 -2.4580 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9888 -72.1038 -75.1633 5.4657 3.8418 -3.4043

JOB |

Energies

Energy Value Units
SCF Done: -1350.67480636 Eh
Zero-point correction 0.088672 Eh
Thermal correction to Energy 0.100981 Eh
Thermal correction to Enthalpy 0.101925 Eh
Thermal correction to Gibbs Free Energy 0.048211 Eh
Sum of electronic and zero-point Energies -1350.586134 Eh
Sum of electronic and thermal Energies -1350.573826 Eh
Sum of electronic and thermal Enthalpies -1350.572882 Eh
Sum of electronic and thermal Free Energies -1350.626596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2435 0.4176 2.4138 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0179 -68.2357 -77.3215 -2.6468 5.7081 1.8380

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