GENERAL INFO

Title: 000212327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O3S
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: -1162.17014421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6426 1.4669 -0.0782 2.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7632 -105.3539 -105.4146 -21.0779 0.8794 -5.0078

JOB |

Energies

Energy Value Units
SCF Done: -1162.17017000 Eh
Zero-point correction 0.282460 Eh
Thermal correction to Energy 0.301195 Eh
Thermal correction to Enthalpy 0.302139 Eh
Thermal correction to Gibbs Free Energy 0.235020 Eh
Sum of electronic and zero-point Energies -1161.887710 Eh
Sum of electronic and thermal Energies -1161.868975 Eh
Sum of electronic and thermal Enthalpies -1161.868031 Eh
Sum of electronic and thermal Free Energies -1161.935150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5365 -1.4872 0.5339 2.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2666 -112.5808 -106.5132 21.0623 -0.8762 0.9949

Report data Creative Commons License
This HTML file Creative Commons License