GENERAL INFO

Title: 000128491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 5 S 3
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: -2377.16542013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3927 3.2895 -3.6953 5.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8934 -176.8549 -186.1446 35.7583 -14.1269 -0.1220

JOB |

Energies

Energy Value Units
SCF Done: -2377.16531360 Eh
Zero-point correction 0.374689 Eh
Thermal correction to Energy 0.404656 Eh
Thermal correction to Enthalpy 0.405601 Eh
Thermal correction to Gibbs Free Energy 0.307598 Eh
Sum of electronic and zero-point Energies -2376.790625 Eh
Sum of electronic and thermal Energies -2376.760657 Eh
Sum of electronic and thermal Enthalpies -2376.759713 Eh
Sum of electronic and thermal Free Energies -2376.857715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2338 3.8065 -3.2746 5.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5852 -173.8512 -185.9654 37.4606 -12.7222 1.4766

Report data Creative Commons License
This HTML file Creative Commons License