GENERAL INFO

Title: 000273876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2S
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: -1108.84347280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7741 3.1801 -3.9698 5.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1340 -111.7768 -114.3125 -2.6576 -0.2928 6.1690

JOB |

Energies

Energy Value Units
SCF Done: -1108.84339210 Eh
Zero-point correction 0.297756 Eh
Thermal correction to Energy 0.313992 Eh
Thermal correction to Enthalpy 0.314936 Eh
Thermal correction to Gibbs Free Energy 0.253852 Eh
Sum of electronic and zero-point Energies -1108.545636 Eh
Sum of electronic and thermal Energies -1108.529400 Eh
Sum of electronic and thermal Enthalpies -1108.528456 Eh
Sum of electronic and thermal Free Energies -1108.589541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6898 2.3454 -4.5462 5.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6861 -109.4374 -116.8841 -2.8653 1.2743 5.0819

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