GENERAL INFO

Title: 000211711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3S2
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: -1619.01305299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3863 -1.5240 0.3044 1.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8851 -143.4319 -133.1389 11.3538 -0.7460 7.0673

JOB |

Energies

Energy Value Units
SCF Done: -1619.01301785 Eh
Zero-point correction 0.285758 Eh
Thermal correction to Energy 0.306101 Eh
Thermal correction to Enthalpy 0.307045 Eh
Thermal correction to Gibbs Free Energy 0.234758 Eh
Sum of electronic and zero-point Energies -1618.727260 Eh
Sum of electronic and thermal Energies -1618.706917 Eh
Sum of electronic and thermal Enthalpies -1618.705973 Eh
Sum of electronic and thermal Free Energies -1618.778260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3402 -1.5525 0.1981 1.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8294 -143.1436 -132.1505 12.0017 -0.4184 5.9816

Report data Creative Commons License
This HTML file Creative Commons License