GENERAL INFO

Title: 000232832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2S
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: -1067.42228478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9426 1.9097 -0.0439 4.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9959 -117.4022 -97.1897 1.8226 0.4764 6.1012

JOB |

Energies

Energy Value Units
SCF Done: -1067.42229399 Eh
Zero-point correction 0.226472 Eh
Thermal correction to Energy 0.241447 Eh
Thermal correction to Enthalpy 0.242391 Eh
Thermal correction to Gibbs Free Energy 0.183331 Eh
Sum of electronic and zero-point Energies -1067.195822 Eh
Sum of electronic and thermal Energies -1067.180847 Eh
Sum of electronic and thermal Enthalpies -1067.179903 Eh
Sum of electronic and thermal Free Energies -1067.238962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9888 1.8086 0.1040 4.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9585 -117.7504 -96.5241 1.7355 0.7029 4.6945

Report data Creative Commons License
This HTML file Creative Commons License