GENERAL INFO

Title: 000256977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162163
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: -954.450584038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8613 2.1117 -1.3352 3.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3021 -90.5087 -85.7740 1.2386 -2.6806 -2.7494

JOB |

Energies

Energy Value Units
SCF Done: -954.450587923 Eh
Zero-point correction 0.230024 Eh
Thermal correction to Energy 0.244716 Eh
Thermal correction to Enthalpy 0.245660 Eh
Thermal correction to Gibbs Free Energy 0.186908 Eh
Sum of electronic and zero-point Energies -954.220564 Eh
Sum of electronic and thermal Energies -954.205872 Eh
Sum of electronic and thermal Enthalpies -954.204928 Eh
Sum of electronic and thermal Free Energies -954.263680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 -2.0480 1.4680 3.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5213 -91.3629 -85.4182 -1.5296 2.8906 -2.2933

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