GENERAL INFO

Title: 000004181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 5 S 2
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: -1540.94774651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0950 -1.2928 3.1743 6.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0961 -109.0366 -117.3704 9.8254 2.3002 6.2574

JOB |

Energies

Energy Value Units
SCF Done: -1540.94776125 Eh
Zero-point correction 0.258710 Eh
Thermal correction to Energy 0.277860 Eh
Thermal correction to Enthalpy 0.278804 Eh
Thermal correction to Gibbs Free Energy 0.210051 Eh
Sum of electronic and zero-point Energies -1540.689051 Eh
Sum of electronic and thermal Energies -1540.669901 Eh
Sum of electronic and thermal Enthalpies -1540.668957 Eh
Sum of electronic and thermal Free Energies -1540.737710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2629 2.5485 -1.8738 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2948 -110.6586 -112.9562 -7.8142 -1.8250 9.2963

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