GENERAL INFO

Title: 000218766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O4S2
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: -1788.53306283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1604 1.0220 -0.9652 5.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7100 -147.9171 -159.6197 -1.6881 4.3843 0.4489

JOB |

Energies

Energy Value Units
SCF Done: -1788.53306458 Eh
Zero-point correction 0.330569 Eh
Thermal correction to Energy 0.356259 Eh
Thermal correction to Enthalpy 0.357203 Eh
Thermal correction to Gibbs Free Energy 0.268743 Eh
Sum of electronic and zero-point Energies -1788.202496 Eh
Sum of electronic and thermal Energies -1788.176806 Eh
Sum of electronic and thermal Enthalpies -1788.175862 Eh
Sum of electronic and thermal Free Energies -1788.264321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1909 -1.1477 0.5831 5.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7239 -148.7816 -158.3222 1.1711 -2.9942 3.3187

Report data Creative Commons License
This HTML file Creative Commons License