GENERAL INFO

Title: 000250370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2
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: -548.036328084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6189 -3.1443 -0.0836 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7327 -61.2810 -66.3610 -10.0291 -0.5195 0.2914

JOB |

Energies

Energy Value Units
SCF Done: -548.036328284 Eh
Zero-point correction 0.154703 Eh
Thermal correction to Energy 0.165673 Eh
Thermal correction to Enthalpy 0.166617 Eh
Thermal correction to Gibbs Free Energy 0.118262 Eh
Sum of electronic and zero-point Energies -547.881626 Eh
Sum of electronic and thermal Energies -547.870656 Eh
Sum of electronic and thermal Enthalpies -547.869711 Eh
Sum of electronic and thermal Free Energies -547.918066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4806 3.2978 -0.0014 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2007 -62.1438 -66.3772 -9.6770 0.0015 -0.0194

Report data Creative Commons License
This HTML file Creative Commons License