GENERAL INFO

Title: 000069715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -623.101100878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6870 -1.9940 -1.4284 9.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5960 -73.3709 -68.8554 9.0033 -0.2719 0.0580

JOB |

Energies

Energy Value Units
SCF Done: -623.101099615 Eh
Zero-point correction 0.157672 Eh
Thermal correction to Energy 0.169850 Eh
Thermal correction to Enthalpy 0.170794 Eh
Thermal correction to Gibbs Free Energy 0.117905 Eh
Sum of electronic and zero-point Energies -622.943428 Eh
Sum of electronic and thermal Energies -622.931250 Eh
Sum of electronic and thermal Enthalpies -622.930305 Eh
Sum of electronic and thermal Free Energies -622.983195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7077 1.9923 1.2994 9.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7411 -73.3189 -68.8209 -8.9675 0.2496 0.0540

Report data Creative Commons License
This HTML file Creative Commons License