GENERAL INFO

Title: 000195582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 8 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: -1974.71243285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8255 3.4917 -6.1932 7.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1617 -151.7582 -176.7147 9.6425 -1.2335 1.3090

JOB |

Energies

Energy Value Units
SCF Done: -1974.71228185 Eh
Zero-point correction 0.325566 Eh
Thermal correction to Energy 0.354268 Eh
Thermal correction to Enthalpy 0.355212 Eh
Thermal correction to Gibbs Free Energy 0.262741 Eh
Sum of electronic and zero-point Energies -1974.386716 Eh
Sum of electronic and thermal Energies -1974.358014 Eh
Sum of electronic and thermal Enthalpies -1974.357069 Eh
Sum of electronic and thermal Free Energies -1974.449541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2767 6.4129 -2.7523 7.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4643 -141.2744 -163.0882 12.3932 0.8671 17.9956

Report data Creative Commons License
This HTML file Creative Commons License