GENERAL INFO

Title: 000225080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O3S
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: -927.755239323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2206 -0.8273 -0.2285 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0304 -64.3663 -88.3325 2.8152 -4.7655 -6.5818

JOB |

Energies

Energy Value Units
SCF Done: -927.755274379 Eh
Zero-point correction 0.134475 Eh
Thermal correction to Energy 0.147135 Eh
Thermal correction to Enthalpy 0.148079 Eh
Thermal correction to Gibbs Free Energy 0.094466 Eh
Sum of electronic and zero-point Energies -927.620799 Eh
Sum of electronic and thermal Energies -927.608139 Eh
Sum of electronic and thermal Enthalpies -927.607195 Eh
Sum of electronic and thermal Free Energies -927.660808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3782 -0.0479 -0.0922 2.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0694 -85.4794 -68.4221 3.1764 9.8081 -6.7187

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