GENERAL INFO

Title: 000020796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -1404.68534334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -3.7628 -0.0022 3.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3400 -86.8179 -90.0869 -0.0007 25.8705 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -1404.68535920 Eh
Zero-point correction 0.150946 Eh
Thermal correction to Energy 0.167401 Eh
Thermal correction to Enthalpy 0.168345 Eh
Thermal correction to Gibbs Free Energy 0.102867 Eh
Sum of electronic and zero-point Energies -1404.534413 Eh
Sum of electronic and thermal Energies -1404.517958 Eh
Sum of electronic and thermal Enthalpies -1404.517014 Eh
Sum of electronic and thermal Free Energies -1404.582492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -3.7627 0.0091 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6774 -87.2027 -88.7497 0.0457 25.8036 0.0092

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