GENERAL INFO

Title: 000244932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2S
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: -991.286364439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3997 -2.7248 1.4823 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3989 -87.2048 -90.3283 5.8166 -12.0183 10.4780

JOB |

Energies

Energy Value Units
SCF Done: -991.286369217 Eh
Zero-point correction 0.212397 Eh
Thermal correction to Energy 0.227782 Eh
Thermal correction to Enthalpy 0.228726 Eh
Thermal correction to Gibbs Free Energy 0.166796 Eh
Sum of electronic and zero-point Energies -991.073973 Eh
Sum of electronic and thermal Energies -991.058587 Eh
Sum of electronic and thermal Enthalpies -991.057643 Eh
Sum of electronic and thermal Free Energies -991.119573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6134 1.7835 2.2225 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8739 -80.0228 -95.7497 1.4292 13.2337 -5.5622

Report data Creative Commons License
This HTML file Creative Commons License