GENERAL INFO

Title: 000294063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO2S
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: -798.594069747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9765 -0.5130 -0.5720 4.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6231 -67.6723 -61.6230 2.1687 -2.2416 -2.0460

JOB |

Energies

Energy Value Units
SCF Done: -798.594067175 Eh
Zero-point correction 0.138246 Eh
Thermal correction to Energy 0.149745 Eh
Thermal correction to Enthalpy 0.150690 Eh
Thermal correction to Gibbs Free Energy 0.098602 Eh
Sum of electronic and zero-point Energies -798.455821 Eh
Sum of electronic and thermal Energies -798.444322 Eh
Sum of electronic and thermal Enthalpies -798.443378 Eh
Sum of electronic and thermal Free Energies -798.495465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9883 -0.5024 0.4944 4.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2140 -67.8078 -61.6801 -2.8320 -1.6654 2.0143

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