GENERAL INFO

Title: 000150523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 6 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: -1403.45493425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 5.4098 -3.4023 6.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6616 -76.2989 -93.4091 -0.0059 -0.0005 4.4521

JOB |

Energies

Energy Value Units
SCF Done: -1403.45492494 Eh
Zero-point correction 0.130631 Eh
Thermal correction to Energy 0.144657 Eh
Thermal correction to Enthalpy 0.145601 Eh
Thermal correction to Gibbs Free Energy 0.089403 Eh
Sum of electronic and zero-point Energies -1403.324294 Eh
Sum of electronic and thermal Energies -1403.310268 Eh
Sum of electronic and thermal Enthalpies -1403.309324 Eh
Sum of electronic and thermal Free Energies -1403.365522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.2539 3.6383 6.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6621 -74.8808 -94.1313 -0.0007 0.0004 -3.5739

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