GENERAL INFO

Title: 000133117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 4 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: -1520.96408113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8504 1.1872 -1.6497 4.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0991 -117.6490 -106.4210 1.7830 26.3672 -3.3513

JOB |

Energies

Energy Value Units
SCF Done: -1520.96401760 Eh
Zero-point correction 0.268013 Eh
Thermal correction to Energy 0.288464 Eh
Thermal correction to Enthalpy 0.289408 Eh
Thermal correction to Gibbs Free Energy 0.214626 Eh
Sum of electronic and zero-point Energies -1520.696004 Eh
Sum of electronic and thermal Energies -1520.675553 Eh
Sum of electronic and thermal Enthalpies -1520.674609 Eh
Sum of electronic and thermal Free Energies -1520.749392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8535 0.4152 -1.9846 4.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2919 -113.2723 -110.0974 20.1118 -14.5945 -6.7335

Report data Creative Commons License
This HTML file Creative Commons License