GENERAL INFO

Title: 000146416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78684
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: -874.888993788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5861 4.5204 -0.0105 4.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7871 -73.7981 -65.4107 -2.9232 7.5478 -3.1501

JOB |

Energies

Energy Value Units
SCF Done: -874.889020479 Eh
Zero-point correction 0.163817 Eh
Thermal correction to Energy 0.176314 Eh
Thermal correction to Enthalpy 0.177258 Eh
Thermal correction to Gibbs Free Energy 0.124500 Eh
Sum of electronic and zero-point Energies -874.725204 Eh
Sum of electronic and thermal Energies -874.712707 Eh
Sum of electronic and thermal Enthalpies -874.711763 Eh
Sum of electronic and thermal Free Energies -874.764520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 3.2058 -3.2402 4.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9273 -70.4786 -69.0841 4.7209 5.6113 3.0243

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