GENERAL INFO

Title: 000284418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S
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: -1182.75595308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9675 3.2279 -0.8616 5.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6346 -129.9018 -112.5668 10.7774 -2.0046 -1.7910

JOB |

Energies

Energy Value Units
SCF Done: -1182.75585497 Eh
Zero-point correction 0.278479 Eh
Thermal correction to Energy 0.296036 Eh
Thermal correction to Enthalpy 0.296980 Eh
Thermal correction to Gibbs Free Energy 0.230648 Eh
Sum of electronic and zero-point Energies -1182.477376 Eh
Sum of electronic and thermal Energies -1182.459819 Eh
Sum of electronic and thermal Enthalpies -1182.458875 Eh
Sum of electronic and thermal Free Energies -1182.525207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1544 -3.0270 -0.6940 5.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5935 -128.1565 -112.4674 10.1851 2.1122 2.1424

Report data Creative Commons License
This HTML file Creative Commons License