GENERAL INFO

Title: 000294899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N2O8S2
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: -2132.20234554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.0028 0.2408 0.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7056 -199.4942 -175.6593 16.9845 0.0426 -0.1181

JOB |

Energies

Energy Value Units
SCF Done: -2132.20234945 Eh
Zero-point correction 0.440338 Eh
Thermal correction to Energy 0.474796 Eh
Thermal correction to Enthalpy 0.475741 Eh
Thermal correction to Gibbs Free Energy 0.366506 Eh
Sum of electronic and zero-point Energies -2131.762012 Eh
Sum of electronic and thermal Energies -2131.727553 Eh
Sum of electronic and thermal Enthalpies -2131.726609 Eh
Sum of electronic and thermal Free Energies -2131.835844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0014 0.2411 0.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5532 -197.6495 -175.5231 18.8355 0.0502 -0.0509

Report data Creative Commons License
This HTML file Creative Commons License