GENERAL INFO

Title: 000299058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188375
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: -1029.32862275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7113 -0.0303 1.7984 1.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2179 -90.2187 -103.7890 -0.2778 -4.8251 5.9501

JOB |

Energies

Energy Value Units
SCF Done: -1029.32861002 Eh
Zero-point correction 0.217327 Eh
Thermal correction to Energy 0.233329 Eh
Thermal correction to Enthalpy 0.234273 Eh
Thermal correction to Gibbs Free Energy 0.171704 Eh
Sum of electronic and zero-point Energies -1029.111283 Eh
Sum of electronic and thermal Energies -1029.095281 Eh
Sum of electronic and thermal Enthalpies -1029.094337 Eh
Sum of electronic and thermal Free Energies -1029.156906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8031 -0.1556 -1.7517 1.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6368 -88.3801 -104.2596 2.6625 5.0726 4.2719

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