GENERAL INFO

Title: 000246472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2S
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: -1031.55950571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9579 -4.2953 -3.0012 6.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8502 -103.4683 -104.3522 -3.2105 -2.2368 -4.9035

JOB |

Energies

Energy Value Units
SCF Done: -1031.55948769 Eh
Zero-point correction 0.258334 Eh
Thermal correction to Energy 0.274981 Eh
Thermal correction to Enthalpy 0.275925 Eh
Thermal correction to Gibbs Free Energy 0.213461 Eh
Sum of electronic and zero-point Energies -1031.301153 Eh
Sum of electronic and thermal Energies -1031.284507 Eh
Sum of electronic and thermal Enthalpies -1031.283563 Eh
Sum of electronic and thermal Free Energies -1031.346027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9392 4.7034 -2.3333 6.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8144 -107.4948 -99.9233 2.5342 -1.2141 2.4243

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