GENERAL INFO

Title: 000013359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2 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: -799.798888426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7811 -1.9755 1.1907 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5375 -64.6136 -64.0939 -8.9814 3.4985 -2.5835

JOB |

Energies

Energy Value Units
SCF Done: -799.798904612 Eh
Zero-point correction 0.158508 Eh
Thermal correction to Energy 0.170668 Eh
Thermal correction to Enthalpy 0.171612 Eh
Thermal correction to Gibbs Free Energy 0.118518 Eh
Sum of electronic and zero-point Energies -799.640397 Eh
Sum of electronic and thermal Energies -799.628237 Eh
Sum of electronic and thermal Enthalpies -799.627292 Eh
Sum of electronic and thermal Free Energies -799.680386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2783 1.9453 -0.7164 2.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6797 -57.5109 -65.2871 9.8008 -0.6597 -2.8688

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