GENERAL INFO

Title: 000142751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76127
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: -799.797381924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3177 -0.0327 -0.0111 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1182 -58.2402 -66.9941 -7.0319 -1.8796 -0.4500

JOB |

Energies

Energy Value Units
SCF Done: -799.797381043 Eh
Zero-point correction 0.158904 Eh
Thermal correction to Energy 0.170518 Eh
Thermal correction to Enthalpy 0.171462 Eh
Thermal correction to Gibbs Free Energy 0.119738 Eh
Sum of electronic and zero-point Energies -799.638478 Eh
Sum of electronic and thermal Energies -799.626864 Eh
Sum of electronic and thermal Enthalpies -799.625919 Eh
Sum of electronic and thermal Free Energies -799.677643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3183 0.0040 -0.0251 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4046 -60.0471 -65.4499 -7.1203 1.0366 -3.2882

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