GENERAL INFO

Title: 000282051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11NO2S2
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: -1197.79311363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7733 -2.6675 1.7608 3.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7920 -77.0290 -77.9739 -5.3410 -7.0445 0.2486

JOB |

Energies

Energy Value Units
SCF Done: -1197.79313688 Eh
Zero-point correction 0.162396 Eh
Thermal correction to Energy 0.175940 Eh
Thermal correction to Enthalpy 0.176884 Eh
Thermal correction to Gibbs Free Energy 0.119342 Eh
Sum of electronic and zero-point Energies -1197.630741 Eh
Sum of electronic and thermal Energies -1197.617197 Eh
Sum of electronic and thermal Enthalpies -1197.616252 Eh
Sum of electronic and thermal Free Energies -1197.673795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8178 3.1841 0.0681 3.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0424 -77.0050 -77.6606 -0.7903 8.6830 0.8827

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