GENERAL INFO

Title: 000272272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N3O3S
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: -979.509202954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6943 -3.1459 -0.4162 5.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7014 -78.6499 -75.4418 10.4988 0.2665 -0.0662

JOB |

Energies

Energy Value Units
SCF Done: -979.509170858 Eh
Zero-point correction 0.087610 Eh
Thermal correction to Energy 0.097327 Eh
Thermal correction to Enthalpy 0.098271 Eh
Thermal correction to Gibbs Free Energy 0.052323 Eh
Sum of electronic and zero-point Energies -979.421560 Eh
Sum of electronic and thermal Energies -979.411844 Eh
Sum of electronic and thermal Enthalpies -979.410900 Eh
Sum of electronic and thermal Free Energies -979.456848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1617 -2.3374 0.0058 5.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0477 -82.8900 -75.4124 -8.4622 -0.0223 0.0139

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