GENERAL INFO

Title: 000094556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 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: -2326.81442703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -1.8941 0.0029 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8803 -126.0094 -129.2984 0.0319 14.6831 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -2326.81448557 Eh
Zero-point correction 0.185437 Eh
Thermal correction to Energy 0.205678 Eh
Thermal correction to Enthalpy 0.206622 Eh
Thermal correction to Gibbs Free Energy 0.132440 Eh
Sum of electronic and zero-point Energies -2326.629048 Eh
Sum of electronic and thermal Energies -2326.608807 Eh
Sum of electronic and thermal Enthalpies -2326.607863 Eh
Sum of electronic and thermal Free Energies -2326.682046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -1.8939 0.0012 1.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3579 -123.8030 -130.8193 0.0013 14.7377 -0.0073

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