GENERAL INFO

Title: 000000458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -839.401623818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2388 0.9609 1.9466 10.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2963 -52.7355 -65.8540 -1.7942 -2.1490 -2.6719

JOB |

Energies

Energy Value Units
SCF Done: -839.401615365 Eh
Zero-point correction 0.200281 Eh
Thermal correction to Energy 0.214009 Eh
Thermal correction to Enthalpy 0.214953 Eh
Thermal correction to Gibbs Free Energy 0.158594 Eh
Sum of electronic and zero-point Energies -839.201334 Eh
Sum of electronic and thermal Energies -839.187607 Eh
Sum of electronic and thermal Enthalpies -839.186662 Eh
Sum of electronic and thermal Free Energies -839.243021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6606 1.0905 2.0925 8.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5137 -53.0176 -65.3873 -1.9830 -2.5513 -3.1160

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