GENERAL INFO

Title: 000225083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O4S
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: -1004.15252173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8545 -1.8188 0.5257 4.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7732 -84.3314 -73.7635 -2.4526 -8.7913 -7.3063

JOB |

Energies

Energy Value Units
SCF Done: -1004.15253222 Eh
Zero-point correction 0.163055 Eh
Thermal correction to Energy 0.176851 Eh
Thermal correction to Enthalpy 0.177795 Eh
Thermal correction to Gibbs Free Energy 0.121406 Eh
Sum of electronic and zero-point Energies -1003.989478 Eh
Sum of electronic and thermal Energies -1003.975681 Eh
Sum of electronic and thermal Enthalpies -1003.974737 Eh
Sum of electronic and thermal Free Energies -1004.031126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1422 -0.7757 -0.8267 4.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4676 -83.3185 -72.5260 0.0824 -8.6574 4.7804

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