GENERAL INFO

Title: 000262111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O3
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: -639.210173496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9114 1.9950 0.0575 2.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4199 -72.3715 -66.9541 17.4954 0.4850 -0.1276

JOB |

Energies

Energy Value Units
SCF Done: -639.210167141 Eh
Zero-point correction 0.147131 Eh
Thermal correction to Energy 0.158999 Eh
Thermal correction to Enthalpy 0.159943 Eh
Thermal correction to Gibbs Free Energy 0.108048 Eh
Sum of electronic and zero-point Energies -639.063036 Eh
Sum of electronic and thermal Energies -639.051168 Eh
Sum of electronic and thermal Enthalpies -639.050224 Eh
Sum of electronic and thermal Free Energies -639.102119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8248 2.0755 0.0027 2.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1315 -73.8724 -66.9510 17.9013 -0.0065 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License