GENERAL INFO

Title: 000004838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4672
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: -874.786926772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7441 -0.9687 0.6646 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4771 -68.4587 -69.8507 -6.4228 7.2035 -1.8449

JOB |

Energies

Energy Value Units
SCF Done: -874.786951000 Eh
Zero-point correction 0.165431 Eh
Thermal correction to Energy 0.176948 Eh
Thermal correction to Enthalpy 0.177892 Eh
Thermal correction to Gibbs Free Energy 0.127561 Eh
Sum of electronic and zero-point Energies -874.621520 Eh
Sum of electronic and thermal Energies -874.610003 Eh
Sum of electronic and thermal Enthalpies -874.609059 Eh
Sum of electronic and thermal Free Energies -874.659390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6999 -1.0251 -0.8115 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0880 -68.4368 -70.7705 6.5616 7.2762 1.3423

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