GENERAL INFO

Title: 000122586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 4 S 1
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: -1249.51404946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7288 -1.5683 -4.4060 9.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9747 -119.4687 -115.2526 -28.1216 -1.7594 6.5198

JOB |

Energies

Energy Value Units
SCF Done: -1249.51405024 Eh
Zero-point correction 0.205865 Eh
Thermal correction to Energy 0.224010 Eh
Thermal correction to Enthalpy 0.224954 Eh
Thermal correction to Gibbs Free Energy 0.157448 Eh
Sum of electronic and zero-point Energies -1249.308185 Eh
Sum of electronic and thermal Energies -1249.290040 Eh
Sum of electronic and thermal Enthalpies -1249.289096 Eh
Sum of electronic and thermal Free Energies -1249.356602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6233 4.3844 -2.0675 9.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5914 -110.5773 -123.0947 -18.5553 -19.0785 -4.7946

Report data Creative Commons License
This HTML file Creative Commons License