GENERAL INFO

Title: 000282202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO2S
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: -798.393615281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6113 0.7395 -0.2424 9.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9282 -53.4064 -70.2424 -0.2274 -0.0545 2.3340

JOB |

Energies

Energy Value Units
SCF Done: -798.393612136 Eh
Zero-point correction 0.135874 Eh
Thermal correction to Energy 0.146766 Eh
Thermal correction to Enthalpy 0.147711 Eh
Thermal correction to Gibbs Free Energy 0.099241 Eh
Sum of electronic and zero-point Energies -798.257738 Eh
Sum of electronic and thermal Energies -798.246846 Eh
Sum of electronic and thermal Enthalpies -798.245902 Eh
Sum of electronic and thermal Free Energies -798.294371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6142 0.7371 0.0693 9.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2856 -53.1874 -70.4897 0.3182 -0.2213 -1.1057

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