GENERAL INFO

Title: 000031881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 6 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: -1616.97216768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 8.1850 -1.6430 8.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5012 -122.1523 -128.3366 -0.0131 -0.1559 -1.2500

JOB |

Energies

Energy Value Units
SCF Done: -1616.97214431 Eh
Zero-point correction 0.279165 Eh
Thermal correction to Energy 0.302954 Eh
Thermal correction to Enthalpy 0.303898 Eh
Thermal correction to Gibbs Free Energy 0.217293 Eh
Sum of electronic and zero-point Energies -1616.692980 Eh
Sum of electronic and thermal Energies -1616.669190 Eh
Sum of electronic and thermal Enthalpies -1616.668246 Eh
Sum of electronic and thermal Free Energies -1616.754852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 8.3484 -0.0848 8.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4985 -120.5455 -128.5824 -0.0068 -0.0154 0.0668

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