GENERAL INFO

Title: 000135107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 3 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: -874.938991280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4824 -3.0402 1.4513 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3134 -71.3967 -66.7232 8.8489 2.3760 1.6807

JOB |

Energies

Energy Value Units
SCF Done: -874.938982125 Eh
Zero-point correction 0.164921 Eh
Thermal correction to Energy 0.178074 Eh
Thermal correction to Enthalpy 0.179018 Eh
Thermal correction to Gibbs Free Energy 0.122441 Eh
Sum of electronic and zero-point Energies -874.774061 Eh
Sum of electronic and thermal Energies -874.760908 Eh
Sum of electronic and thermal Enthalpies -874.759964 Eh
Sum of electronic and thermal Free Energies -874.816541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5074 3.1780 1.0844 3.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4399 -71.0570 -66.5523 8.8353 -2.6447 -0.4991

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