GENERAL INFO

Title: 000188540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 4 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: -1002.91765823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2685 -3.7234 -1.7660 5.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6747 -82.0571 -79.3596 -0.0788 -2.3551 -2.5588

JOB |

Energies

Energy Value Units
SCF Done: -1002.91764948 Eh
Zero-point correction 0.141062 Eh
Thermal correction to Energy 0.153555 Eh
Thermal correction to Enthalpy 0.154500 Eh
Thermal correction to Gibbs Free Energy 0.100821 Eh
Sum of electronic and zero-point Energies -1002.776588 Eh
Sum of electronic and thermal Energies -1002.764094 Eh
Sum of electronic and thermal Enthalpies -1002.763150 Eh
Sum of electronic and thermal Free Energies -1002.816828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2037 -2.5366 -1.3007 5.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6941 -84.7497 -78.4998 0.2106 -2.4230 -1.5404

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