GENERAL INFO

Title: 000225975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13NOS
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: -725.821157993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9261 0.7799 -1.0652 4.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4489 -62.1470 -54.6641 4.0406 -1.6718 -2.6052

JOB |

Energies

Energy Value Units
SCF Done: -725.821149279 Eh
Zero-point correction 0.178751 Eh
Thermal correction to Energy 0.189908 Eh
Thermal correction to Enthalpy 0.190852 Eh
Thermal correction to Gibbs Free Energy 0.140569 Eh
Sum of electronic and zero-point Energies -725.642398 Eh
Sum of electronic and thermal Energies -725.631241 Eh
Sum of electronic and thermal Enthalpies -725.630297 Eh
Sum of electronic and thermal Free Energies -725.680580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8248 0.4357 1.5291 4.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4712 -62.9499 -54.1702 -3.8839 -2.9575 0.0567

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