GENERAL INFO

Title: 000259792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2S
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: -839.057908914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7125 1.9944 0.6551 2.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4268 -65.1761 -70.3859 2.0293 1.7178 0.3677

JOB |

Energies

Energy Value Units
SCF Done: -839.057951594 Eh
Zero-point correction 0.186495 Eh
Thermal correction to Energy 0.199202 Eh
Thermal correction to Enthalpy 0.200146 Eh
Thermal correction to Gibbs Free Energy 0.148342 Eh
Sum of electronic and zero-point Energies -838.871456 Eh
Sum of electronic and thermal Energies -838.858750 Eh
Sum of electronic and thermal Enthalpies -838.857806 Eh
Sum of electronic and thermal Free Energies -838.909610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0482 2.1415 0.5739 2.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2348 -67.1087 -70.5202 4.8783 1.8823 -0.4087

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