GENERAL INFO

Title: 000107376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1330.85717753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7311 0.6276 -1.3008 1.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5426 -84.6967 -88.0022 -14.8044 5.0818 2.1432

JOB |

Energies

Energy Value Units
SCF Done: -1330.85721819 Eh
Zero-point correction 0.155311 Eh
Thermal correction to Energy 0.169907 Eh
Thermal correction to Enthalpy 0.170852 Eh
Thermal correction to Gibbs Free Energy 0.109989 Eh
Sum of electronic and zero-point Energies -1330.701907 Eh
Sum of electronic and thermal Energies -1330.687311 Eh
Sum of electronic and thermal Enthalpies -1330.686367 Eh
Sum of electronic and thermal Free Energies -1330.747229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7308 0.4423 -1.3749 1.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2870 -81.0455 -88.9038 -13.6304 6.4007 1.5967

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