GENERAL INFO

Title: 000232037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139489
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: -1069.63064780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4186 3.8987 -1.2173 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6098 -114.9006 -100.2228 1.4097 -5.4525 1.5660

JOB |

Energies

Energy Value Units
SCF Done: -1069.63057812 Eh
Zero-point correction 0.268846 Eh
Thermal correction to Energy 0.285170 Eh
Thermal correction to Enthalpy 0.286114 Eh
Thermal correction to Gibbs Free Energy 0.222408 Eh
Sum of electronic and zero-point Energies -1069.361732 Eh
Sum of electronic and thermal Energies -1069.345409 Eh
Sum of electronic and thermal Enthalpies -1069.344464 Eh
Sum of electronic and thermal Free Energies -1069.408170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4462 -2.5400 -3.1862 4.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2049 -103.6081 -112.5646 -4.5200 0.4315 -6.1756

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