GENERAL INFO

Title: 000284510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2S
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: -1070.82141046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0902 -0.3965 3.1012 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9438 -104.0184 -109.3102 -1.5883 17.1383 -0.2284

JOB |

Energies

Energy Value Units
SCF Done: -1070.82142104 Eh
Zero-point correction 0.287631 Eh
Thermal correction to Energy 0.306833 Eh
Thermal correction to Enthalpy 0.307777 Eh
Thermal correction to Gibbs Free Energy 0.237407 Eh
Sum of electronic and zero-point Energies -1070.533790 Eh
Sum of electronic and thermal Energies -1070.514589 Eh
Sum of electronic and thermal Enthalpies -1070.513644 Eh
Sum of electronic and thermal Free Energies -1070.584014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0178 -0.4025 3.1480 3.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2076 -104.0755 -110.3262 -1.4393 15.6588 0.0620

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