GENERAL INFO

Title: 000095534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -762.735837083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3065 -0.7987 1.7294 4.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0896 -69.8820 -61.9885 5.0034 -3.3805 0.5184

JOB |

Energies

Energy Value Units
SCF Done: -762.735828722 Eh
Zero-point correction 0.164973 Eh
Thermal correction to Energy 0.174922 Eh
Thermal correction to Enthalpy 0.175867 Eh
Thermal correction to Gibbs Free Energy 0.129952 Eh
Sum of electronic and zero-point Energies -762.570856 Eh
Sum of electronic and thermal Energies -762.560906 Eh
Sum of electronic and thermal Enthalpies -762.559962 Eh
Sum of electronic and thermal Free Energies -762.605877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2220 -1.0720 1.7895 4.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0778 -70.9865 -62.0341 4.6079 -3.3536 1.5450

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