GENERAL INFO

Title: 000272716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O2S
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: -905.541506176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1634 -2.0487 -1.9412 3.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3684 -63.8572 -76.8433 1.6168 2.1948 -1.9127

JOB |

Energies

Energy Value Units
SCF Done: -905.541480094 Eh
Zero-point correction 0.105842 Eh
Thermal correction to Energy 0.116059 Eh
Thermal correction to Enthalpy 0.117004 Eh
Thermal correction to Gibbs Free Energy 0.066662 Eh
Sum of electronic and zero-point Energies -905.435639 Eh
Sum of electronic and thermal Energies -905.425421 Eh
Sum of electronic and thermal Enthalpies -905.424477 Eh
Sum of electronic and thermal Free Energies -905.474818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0371 1.2021 -1.9295 3.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5834 -63.2067 -76.5971 -2.3436 -2.5339 -0.8182

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