GENERAL INFO

Title: 000133246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 O 3
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: -849.108352314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7352 4.3336 -0.4959 5.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0418 -116.7450 -95.4580 20.6218 -13.9064 -0.7659

JOB |

Energies

Energy Value Units
SCF Done: -849.108282943 Eh
Zero-point correction 0.230857 Eh
Thermal correction to Energy 0.247297 Eh
Thermal correction to Enthalpy 0.248241 Eh
Thermal correction to Gibbs Free Energy 0.186768 Eh
Sum of electronic and zero-point Energies -848.877426 Eh
Sum of electronic and thermal Energies -848.860986 Eh
Sum of electronic and thermal Enthalpies -848.860042 Eh
Sum of electronic and thermal Free Energies -848.921515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7372 -4.2756 0.8555 5.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2454 -117.0105 -95.6894 -19.6540 15.3194 1.4862

Report data Creative Commons License
This HTML file Creative Commons License