GENERAL INFO

Title: 000092185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2 S 1
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: -799.811696731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0274 -0.8487 1.3905 1.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3699 -61.9670 -64.6949 -4.0628 -3.4750 0.7318

JOB |

Energies

Energy Value Units
SCF Done: -799.811759038 Eh
Zero-point correction 0.161732 Eh
Thermal correction to Energy 0.173195 Eh
Thermal correction to Enthalpy 0.174139 Eh
Thermal correction to Gibbs Free Energy 0.122988 Eh
Sum of electronic and zero-point Energies -799.650027 Eh
Sum of electronic and thermal Energies -799.638564 Eh
Sum of electronic and thermal Enthalpies -799.637620 Eh
Sum of electronic and thermal Free Energies -799.688771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0171 1.6295 1.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6648 -62.8176 -64.4099 -4.6860 1.2261 1.2416

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