GENERAL INFO

Title: 000276771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O3
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: -848.009722285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8881 -1.2014 2.2990 6.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0258 -104.5113 -88.6316 10.0000 0.7381 3.4243

JOB |

Energies

Energy Value Units
SCF Done: -848.009720528 Eh
Zero-point correction 0.209340 Eh
Thermal correction to Energy 0.225241 Eh
Thermal correction to Enthalpy 0.226185 Eh
Thermal correction to Gibbs Free Energy 0.165876 Eh
Sum of electronic and zero-point Energies -847.800381 Eh
Sum of electronic and thermal Energies -847.784479 Eh
Sum of electronic and thermal Enthalpies -847.783535 Eh
Sum of electronic and thermal Free Energies -847.843844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8308 -2.6814 0.4593 6.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1745 -91.4544 -100.8920 -0.7811 8.9274 7.7462

Report data Creative Commons License
This HTML file Creative Commons License