GENERAL INFO

Title: 000222872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2S
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: -992.304271847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4550 -0.1362 2.8706 5.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9975 -90.9193 -95.9679 -0.4400 15.2631 0.5641

JOB |

Energies

Energy Value Units
SCF Done: -992.304265806 Eh
Zero-point correction 0.231144 Eh
Thermal correction to Energy 0.247171 Eh
Thermal correction to Enthalpy 0.248115 Eh
Thermal correction to Gibbs Free Energy 0.187100 Eh
Sum of electronic and zero-point Energies -992.073122 Eh
Sum of electronic and thermal Energies -992.057095 Eh
Sum of electronic and thermal Enthalpies -992.056151 Eh
Sum of electronic and thermal Free Energies -992.117166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4041 0.0043 2.9513 5.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6846 -90.8951 -96.7602 -0.1078 14.7899 -0.0343

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