GENERAL INFO

Title: 000284347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2S
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: -1069.59177656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7278 -4.7692 0.5625 5.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8670 -118.6533 -102.7063 8.4356 2.2017 -4.0325

JOB |

Energies

Energy Value Units
SCF Done: -1069.59179693 Eh
Zero-point correction 0.264110 Eh
Thermal correction to Energy 0.281978 Eh
Thermal correction to Enthalpy 0.282922 Eh
Thermal correction to Gibbs Free Energy 0.216994 Eh
Sum of electronic and zero-point Energies -1069.327687 Eh
Sum of electronic and thermal Energies -1069.309819 Eh
Sum of electronic and thermal Enthalpies -1069.308875 Eh
Sum of electronic and thermal Free Energies -1069.374803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9516 4.3389 1.8456 5.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8919 -109.2916 -109.6413 -5.9467 -4.7503 -7.8879

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