GENERAL INFO

Title: 000090197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -755.703345233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0087 -4.5338 -2.9545 7.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7380 -92.3467 -87.5879 15.4451 -3.1378 4.3939

JOB |

Energies

Energy Value Units
SCF Done: -755.703371190 Eh
Zero-point correction 0.207500 Eh
Thermal correction to Energy 0.222915 Eh
Thermal correction to Enthalpy 0.223859 Eh
Thermal correction to Gibbs Free Energy 0.163553 Eh
Sum of electronic and zero-point Energies -755.495871 Eh
Sum of electronic and thermal Energies -755.480456 Eh
Sum of electronic and thermal Enthalpies -755.479512 Eh
Sum of electronic and thermal Free Energies -755.539818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7337 -4.2022 3.7825 7.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2354 -96.0023 -87.2216 -16.1881 1.4368 -2.3164

Report data Creative Commons License
This HTML file Creative Commons License