GENERAL INFO

Title: 000191279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 3 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: -914.195547577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0634 -0.5333 2.2089 3.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4228 -64.7472 -76.5086 -3.4075 -4.0223 -3.6062

JOB |

Energies

Energy Value Units
SCF Done: -914.195553302 Eh
Zero-point correction 0.192895 Eh
Thermal correction to Energy 0.207173 Eh
Thermal correction to Enthalpy 0.208118 Eh
Thermal correction to Gibbs Free Energy 0.150166 Eh
Sum of electronic and zero-point Energies -914.002659 Eh
Sum of electronic and thermal Energies -913.988380 Eh
Sum of electronic and thermal Enthalpies -913.987436 Eh
Sum of electronic and thermal Free Energies -914.045388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2637 0.8474 -1.8911 3.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1823 -68.6080 -75.7041 6.9797 2.2023 -6.8793

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