GENERAL INFO

Title: 000048386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 1 S 1
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: -919.707878634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6542 -0.5159 -1.5239 2.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6352 -81.1656 -94.7666 3.6964 -5.8371 4.6618

JOB |

Energies

Energy Value Units
SCF Done: -919.707864468 Eh
Zero-point correction 0.272758 Eh
Thermal correction to Energy 0.289953 Eh
Thermal correction to Enthalpy 0.290897 Eh
Thermal correction to Gibbs Free Energy 0.226759 Eh
Sum of electronic and zero-point Energies -919.435107 Eh
Sum of electronic and thermal Energies -919.417912 Eh
Sum of electronic and thermal Enthalpies -919.416968 Eh
Sum of electronic and thermal Free Energies -919.481105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7721 0.3419 -1.4380 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6531 -82.0794 -93.9230 4.6730 5.8917 -5.3461

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