GENERAL INFO

Title: 000106257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3 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: -1294.94244449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8832 4.8354 0.1560 5.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7045 -88.5631 -89.2186 5.7718 4.9624 2.4746

JOB |

Energies

Energy Value Units
SCF Done: -1294.94237613 Eh
Zero-point correction 0.181754 Eh
Thermal correction to Energy 0.197413 Eh
Thermal correction to Enthalpy 0.198357 Eh
Thermal correction to Gibbs Free Energy 0.135587 Eh
Sum of electronic and zero-point Energies -1294.760622 Eh
Sum of electronic and thermal Energies -1294.744964 Eh
Sum of electronic and thermal Enthalpies -1294.744019 Eh
Sum of electronic and thermal Free Energies -1294.806789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3271 4.3156 1.4237 5.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6877 -87.4308 -88.8616 5.1654 5.8478 2.2933

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