GENERAL INFO

Title: 000104038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 4 S 1
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: -856.568629980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2310 4.0022 0.2354 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7403 -67.1507 -68.3591 -1.0280 0.4468 0.3608

JOB |

Energies

Energy Value Units
SCF Done: -856.568659630 Eh
Zero-point correction 0.144309 Eh
Thermal correction to Energy 0.156673 Eh
Thermal correction to Enthalpy 0.157617 Eh
Thermal correction to Gibbs Free Energy 0.103930 Eh
Sum of electronic and zero-point Energies -856.424351 Eh
Sum of electronic and thermal Energies -856.411986 Eh
Sum of electronic and thermal Enthalpies -856.411042 Eh
Sum of electronic and thermal Free Energies -856.464730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1926 4.0392 0.0688 5.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7051 -67.5099 -68.3264 -0.3044 1.1255 -0.0776

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