GENERAL INFO

Title: 000072886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 5 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: -946.580029789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7420 1.8100 -0.6964 2.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9288 -61.9111 -71.2094 -1.3507 2.6416 2.3160

JOB |

Energies

Energy Value Units
SCF Done: -946.580008890 Eh
Zero-point correction 0.114244 Eh
Thermal correction to Energy 0.126769 Eh
Thermal correction to Enthalpy 0.127713 Eh
Thermal correction to Gibbs Free Energy 0.074917 Eh
Sum of electronic and zero-point Energies -946.465765 Eh
Sum of electronic and thermal Energies -946.453240 Eh
Sum of electronic and thermal Enthalpies -946.452296 Eh
Sum of electronic and thermal Free Energies -946.505092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8205 1.7954 -0.5097 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9366 -62.2057 -70.5484 -1.3927 2.6820 2.2588

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