GENERAL INFO

Title: 000293730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N3O2S
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: -904.429429321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9739 4.4952 0.0012 4.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3355 -75.1241 -70.1436 -9.7751 0.0005 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -904.429461215 Eh
Zero-point correction 0.085672 Eh
Thermal correction to Energy 0.094166 Eh
Thermal correction to Enthalpy 0.095110 Eh
Thermal correction to Gibbs Free Energy 0.051721 Eh
Sum of electronic and zero-point Energies -904.343789 Eh
Sum of electronic and thermal Energies -904.335295 Eh
Sum of electronic and thermal Enthalpies -904.334351 Eh
Sum of electronic and thermal Free Energies -904.377740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0709 -3.8304 -0.0012 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9149 -81.0106 -70.1436 6.2558 -0.0014 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License