GENERAL INFO

Title: 000201337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 3 S 1
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: -1106.71759385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3685 4.8853 -2.5784 5.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0403 -111.5137 -106.7888 -9.6093 -8.2140 16.0899

JOB |

Energies

Energy Value Units
SCF Done: -1106.71753747 Eh
Zero-point correction 0.263776 Eh
Thermal correction to Energy 0.282703 Eh
Thermal correction to Enthalpy 0.283647 Eh
Thermal correction to Gibbs Free Energy 0.214507 Eh
Sum of electronic and zero-point Energies -1106.453762 Eh
Sum of electronic and thermal Energies -1106.434834 Eh
Sum of electronic and thermal Enthalpies -1106.433890 Eh
Sum of electronic and thermal Free Energies -1106.503031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1099 4.0369 -3.1472 5.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8476 -107.2198 -111.0440 7.0767 -12.7635 8.9953

Report data Creative Commons License
This HTML file Creative Commons License