GENERAL INFO

Title: 000240592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O4S2
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: -1292.44387177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -0.7946 0.5683 0.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1553 -81.8383 -83.4580 11.0185 15.3302 -0.0823

JOB |

Energies

Energy Value Units
SCF Done: -1292.44385617 Eh
Zero-point correction 0.148248 Eh
Thermal correction to Energy 0.162532 Eh
Thermal correction to Enthalpy 0.163476 Eh
Thermal correction to Gibbs Free Energy 0.108139 Eh
Sum of electronic and zero-point Energies -1292.295609 Eh
Sum of electronic and thermal Energies -1292.281324 Eh
Sum of electronic and thermal Enthalpies -1292.280380 Eh
Sum of electronic and thermal Free Energies -1292.335718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 0.9770 0.0062 0.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4686 -81.6291 -79.6726 -0.0644 -17.7460 0.0289

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