GENERAL INFO

Title: 000299069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2S
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: -991.263866605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1407 2.1925 -0.2191 2.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1938 -81.2649 -95.7608 -4.5995 -1.9179 1.6994

JOB |

Energies

Energy Value Units
SCF Done: -991.263921096 Eh
Zero-point correction 0.211871 Eh
Thermal correction to Energy 0.227194 Eh
Thermal correction to Enthalpy 0.228138 Eh
Thermal correction to Gibbs Free Energy 0.168007 Eh
Sum of electronic and zero-point Energies -991.052050 Eh
Sum of electronic and thermal Energies -991.036727 Eh
Sum of electronic and thermal Enthalpies -991.035783 Eh
Sum of electronic and thermal Free Energies -991.095914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6942 2.3647 0.2858 2.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8828 -84.2253 -94.0771 0.0049 -4.0289 4.4324

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