GENERAL INFO

Title: 000253962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O2S
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: -1016.00101319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0227 3.1871 -2.1785 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7423 -73.5834 -88.1392 15.8133 -4.2861 0.1862

JOB |

Energies

Energy Value Units
SCF Done: -1016.00101927 Eh
Zero-point correction 0.139424 Eh
Thermal correction to Energy 0.150959 Eh
Thermal correction to Enthalpy 0.151903 Eh
Thermal correction to Gibbs Free Energy 0.102432 Eh
Sum of electronic and zero-point Energies -1015.861596 Eh
Sum of electronic and thermal Energies -1015.850060 Eh
Sum of electronic and thermal Enthalpies -1015.849116 Eh
Sum of electronic and thermal Free Energies -1015.898587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2416 3.1940 -2.0507 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6254 -71.9013 -87.4593 14.2672 -3.0627 -0.8041

Report data Creative Commons License
This HTML file Creative Commons License