GENERAL INFO

Title: 000293378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190613
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: -1197.78905920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2350 1.8081 -1.4653 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2809 -69.6277 -81.3047 3.9084 -0.4961 0.7008

JOB |

Energies

Energy Value Units
SCF Done: -1197.78909851 Eh
Zero-point correction 0.162184 Eh
Thermal correction to Energy 0.175549 Eh
Thermal correction to Enthalpy 0.176493 Eh
Thermal correction to Gibbs Free Energy 0.120801 Eh
Sum of electronic and zero-point Energies -1197.626914 Eh
Sum of electronic and thermal Energies -1197.613549 Eh
Sum of electronic and thermal Enthalpies -1197.612605 Eh
Sum of electronic and thermal Free Energies -1197.668298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2884 2.1376 0.7035 3.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7671 -70.2309 -78.3892 0.4234 1.2943 -5.2135

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