GENERAL INFO

Title: 000000204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 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: -600.063434595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4952 -0.8957 -2.7577 4.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5606 -73.4035 -62.0867 9.2092 -6.3087 -6.6376

JOB |

Energies

Energy Value Units
SCF Done: -600.063420511 Eh
Zero-point correction 0.121629 Eh
Thermal correction to Energy 0.131900 Eh
Thermal correction to Enthalpy 0.132844 Eh
Thermal correction to Gibbs Free Energy 0.085161 Eh
Sum of electronic and zero-point Energies -599.941791 Eh
Sum of electronic and thermal Energies -599.931520 Eh
Sum of electronic and thermal Enthalpies -599.930576 Eh
Sum of electronic and thermal Free Energies -599.978259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2864 2.7547 -1.4940 4.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9848 -76.4994 -62.1396 0.1758 8.4504 -3.4468

Report data Creative Commons License
This HTML file Creative Commons License