GENERAL INFO

Title: 000257164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2S
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: -954.451003656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9924 1.6144 -2.3255 2.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0651 -90.3570 -84.3929 -1.4480 -1.1276 1.4829

JOB |

Energies

Energy Value Units
SCF Done: -954.450929321 Eh
Zero-point correction 0.229496 Eh
Thermal correction to Energy 0.244249 Eh
Thermal correction to Enthalpy 0.245194 Eh
Thermal correction to Gibbs Free Energy 0.188038 Eh
Sum of electronic and zero-point Energies -954.221433 Eh
Sum of electronic and thermal Energies -954.206680 Eh
Sum of electronic and thermal Enthalpies -954.205736 Eh
Sum of electronic and thermal Free Energies -954.262891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8760 1.0343 2.6763 2.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0345 -89.6882 -85.6473 1.7454 -0.5383 -3.1609

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