GENERAL INFO

Title: 000237753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3S2
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: -1255.70976973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6081 -3.7837 -1.0181 3.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0203 -78.7509 -83.6794 10.7395 -6.3705 -0.8854

JOB |

Energies

Energy Value Units
SCF Done: -1255.70975584 Eh
Zero-point correction 0.155844 Eh
Thermal correction to Energy 0.169374 Eh
Thermal correction to Enthalpy 0.170319 Eh
Thermal correction to Gibbs Free Energy 0.112847 Eh
Sum of electronic and zero-point Energies -1255.553912 Eh
Sum of electronic and thermal Energies -1255.540381 Eh
Sum of electronic and thermal Enthalpies -1255.539437 Eh
Sum of electronic and thermal Free Energies -1255.596909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 -3.3252 1.5585 3.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3705 -84.1411 -83.3929 -8.2547 -5.0453 -0.5927

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