GENERAL INFO

Title: 000043685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1773.97778315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -8.6483 -1.2980 8.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3633 -154.7906 -154.1381 0.0113 0.2572 -0.5923

JOB |

Energies

Energy Value Units
SCF Done: -1773.97770200 Eh
Zero-point correction 0.391104 Eh
Thermal correction to Energy 0.418697 Eh
Thermal correction to Enthalpy 0.419641 Eh
Thermal correction to Gibbs Free Energy 0.326248 Eh
Sum of electronic and zero-point Energies -1773.586598 Eh
Sum of electronic and thermal Energies -1773.559005 Eh
Sum of electronic and thermal Enthalpies -1773.558061 Eh
Sum of electronic and thermal Free Energies -1773.651454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 8.7439 -0.1650 8.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3600 -153.2318 -153.9743 -0.0243 0.0093 -0.1594

Report data Creative Commons License
This HTML file Creative Commons License