GENERAL INFO

Title: 000278188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O5S
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: -1288.01752729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1212 -3.3392 -4.0283 9.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7685 -128.1254 -109.7588 25.1919 20.9429 -1.1301

JOB |

Energies

Energy Value Units
SCF Done: -1288.01751610 Eh
Zero-point correction 0.230722 Eh
Thermal correction to Energy 0.249178 Eh
Thermal correction to Enthalpy 0.250122 Eh
Thermal correction to Gibbs Free Energy 0.183216 Eh
Sum of electronic and zero-point Energies -1287.786794 Eh
Sum of electronic and thermal Energies -1287.768338 Eh
Sum of electronic and thermal Enthalpies -1287.767394 Eh
Sum of electronic and thermal Free Energies -1287.834300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6799 -5.5445 1.9000 9.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7279 -118.2668 -115.6253 -33.4271 13.0605 1.9140

Report data Creative Commons License
This HTML file Creative Commons License