GENERAL INFO

Title: 000206422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N6O5
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: -860.567048269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0837 0.9986 -0.2050 2.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2501 -96.2199 -82.6851 -8.2395 -7.6565 -6.5506

JOB |

Energies

Energy Value Units
SCF Done: -860.567015111 Eh
Zero-point correction 0.158609 Eh
Thermal correction to Energy 0.172299 Eh
Thermal correction to Enthalpy 0.173243 Eh
Thermal correction to Gibbs Free Energy 0.116936 Eh
Sum of electronic and zero-point Energies -860.408406 Eh
Sum of electronic and thermal Energies -860.394716 Eh
Sum of electronic and thermal Enthalpies -860.393772 Eh
Sum of electronic and thermal Free Energies -860.450080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2595 -0.2641 0.4533 2.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5577 -93.2542 -80.9945 0.8347 5.5854 -3.7397

Report data Creative Commons License
This HTML file Creative Commons License