GENERAL INFO

Title: 000134642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 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: -929.064283697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0841 1.0891 1.9306 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4513 -73.0059 -74.9311 4.5781 -6.8167 2.3815

JOB |

Energies

Energy Value Units
SCF Done: -929.064301974 Eh
Zero-point correction 0.159922 Eh
Thermal correction to Energy 0.173367 Eh
Thermal correction to Enthalpy 0.174311 Eh
Thermal correction to Gibbs Free Energy 0.117549 Eh
Sum of electronic and zero-point Energies -928.904380 Eh
Sum of electronic and thermal Energies -928.890935 Eh
Sum of electronic and thermal Enthalpies -928.889991 Eh
Sum of electronic and thermal Free Energies -928.946753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9630 0.3756 2.2936 3.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1917 -76.1050 -71.9286 7.2633 1.3905 -1.5307

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