GENERAL INFO

Title: 000289110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183643
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: -1069.78230965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4550 -2.8037 -2.5880 5.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0671 -93.0576 -106.8689 -2.4038 -6.4030 -5.5525

JOB |

Energies

Energy Value Units
SCF Done: -1069.78225087 Eh
Zero-point correction 0.268088 Eh
Thermal correction to Energy 0.285264 Eh
Thermal correction to Enthalpy 0.286208 Eh
Thermal correction to Gibbs Free Energy 0.220613 Eh
Sum of electronic and zero-point Energies -1069.514163 Eh
Sum of electronic and thermal Energies -1069.496987 Eh
Sum of electronic and thermal Enthalpies -1069.496043 Eh
Sum of electronic and thermal Free Energies -1069.561637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2027 3.1211 2.6461 5.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5588 -92.5650 -107.3048 1.1060 6.3603 -5.4251

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