GENERAL INFO

Title: 000281604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2S
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: -1029.36631917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6441 -3.5295 -0.6241 5.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7275 -91.5239 -96.1360 -6.5506 1.0710 -0.1737

JOB |

Energies

Energy Value Units
SCF Done: -1029.36631040 Eh
Zero-point correction 0.218940 Eh
Thermal correction to Energy 0.234551 Eh
Thermal correction to Enthalpy 0.235496 Eh
Thermal correction to Gibbs Free Energy 0.171708 Eh
Sum of electronic and zero-point Energies -1029.147371 Eh
Sum of electronic and thermal Energies -1029.131759 Eh
Sum of electronic and thermal Enthalpies -1029.130815 Eh
Sum of electronic and thermal Free Energies -1029.194602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5946 3.5700 -0.7472 5.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4815 -91.9835 -96.0027 -6.1091 -1.4142 -0.1959

Report data Creative Commons License
This HTML file Creative Commons License