GENERAL INFO

Title: 000278790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO4S2
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: -1810.57386677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2589 4.9249 0.4394 5.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8215 -139.0960 -155.3917 -8.0877 -4.5185 -12.4756

JOB |

Energies

Energy Value Units
SCF Done: -1810.57368345 Eh
Zero-point correction 0.345124 Eh
Thermal correction to Energy 0.370939 Eh
Thermal correction to Enthalpy 0.371883 Eh
Thermal correction to Gibbs Free Energy 0.285342 Eh
Sum of electronic and zero-point Energies -1810.228559 Eh
Sum of electronic and thermal Energies -1810.202745 Eh
Sum of electronic and thermal Enthalpies -1810.201801 Eh
Sum of electronic and thermal Free Energies -1810.288341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8544 -4.3377 -1.9423 5.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1396 -141.1776 -163.0593 3.2292 1.1836 -10.5398

Report data Creative Commons License
This HTML file Creative Commons License