GENERAL INFO

Title: 000152469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 4 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: -989.325965190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8521 1.1392 -0.1052 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7674 -76.7193 -82.3609 -17.2790 1.5744 -0.9818

JOB |

Energies

Energy Value Units
SCF Done: -989.325951795 Eh
Zero-point correction 0.195401 Eh
Thermal correction to Energy 0.210289 Eh
Thermal correction to Enthalpy 0.211233 Eh
Thermal correction to Gibbs Free Energy 0.151541 Eh
Sum of electronic and zero-point Energies -989.130551 Eh
Sum of electronic and thermal Energies -989.115663 Eh
Sum of electronic and thermal Enthalpies -989.114719 Eh
Sum of electronic and thermal Free Energies -989.174411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7690 -1.2684 -0.0473 2.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9335 -74.6387 -82.4795 -16.7223 -1.5855 0.4021

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