GENERAL INFO

Title: 000299301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5OS
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: -939.787149231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8167 1.4695 -0.4556 4.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4092 -92.3714 -82.1580 2.1990 0.7280 9.9111

JOB |

Energies

Energy Value Units
SCF Done: -939.787159878 Eh
Zero-point correction 0.111227 Eh
Thermal correction to Energy 0.121687 Eh
Thermal correction to Enthalpy 0.122631 Eh
Thermal correction to Gibbs Free Energy 0.074419 Eh
Sum of electronic and zero-point Energies -939.675932 Eh
Sum of electronic and thermal Energies -939.665473 Eh
Sum of electronic and thermal Enthalpies -939.664529 Eh
Sum of electronic and thermal Free Energies -939.712741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8930 1.3348 -0.0112 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0464 -97.6651 -76.1810 0.9496 -0.0364 -0.0081

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