GENERAL INFO

Title: 000217312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16NO5PS
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: -1597.64500886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6707 -1.8893 3.8478 8.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7827 -121.2443 -130.9000 -0.9043 -5.5255 -4.0149

JOB |

Energies

Energy Value Units
SCF Done: -1597.64489812 Eh
Zero-point correction 0.262045 Eh
Thermal correction to Energy 0.284114 Eh
Thermal correction to Enthalpy 0.285058 Eh
Thermal correction to Gibbs Free Energy 0.205427 Eh
Sum of electronic and zero-point Energies -1597.382853 Eh
Sum of electronic and thermal Energies -1597.360784 Eh
Sum of electronic and thermal Enthalpies -1597.359840 Eh
Sum of electronic and thermal Free Energies -1597.439471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9755 3.6313 0.6342 8.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4702 -122.3177 -129.0261 4.9734 3.1028 -4.1407

Report data Creative Commons License
This HTML file Creative Commons License