GENERAL INFO

Title: 000257478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2S2
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: -1235.85492813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3407 1.1345 2.2741 2.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9511 -81.0455 -79.9499 -5.0365 13.3395 -0.9591

JOB |

Energies

Energy Value Units
SCF Done: -1235.85494058 Eh
Zero-point correction 0.167663 Eh
Thermal correction to Energy 0.181004 Eh
Thermal correction to Enthalpy 0.181948 Eh
Thermal correction to Gibbs Free Energy 0.125993 Eh
Sum of electronic and zero-point Energies -1235.687278 Eh
Sum of electronic and thermal Energies -1235.673937 Eh
Sum of electronic and thermal Enthalpies -1235.672993 Eh
Sum of electronic and thermal Free Energies -1235.728948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8937 2.1518 -0.2005 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3787 -80.0834 -86.0215 4.2445 3.1796 -3.4469

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