GENERAL INFO

Title: 000079863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -2055.41691375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0812 2.6999 2.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2413 -89.1082 -84.4802 0.0285 -0.0045 0.1273

JOB |

Energies

Energy Value Units
SCF Done: -2055.41691487 Eh
Zero-point correction 0.041990 Eh
Thermal correction to Energy 0.054236 Eh
Thermal correction to Enthalpy 0.055180 Eh
Thermal correction to Gibbs Free Energy 0.000233 Eh
Sum of electronic and zero-point Energies -2055.374925 Eh
Sum of electronic and thermal Energies -2055.362679 Eh
Sum of electronic and thermal Enthalpies -2055.361735 Eh
Sum of electronic and thermal Free Energies -2055.416682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.7010 -0.0165 2.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2415 -86.0811 -89.1114 -0.0035 0.0058 -0.0140

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