GENERAL INFO

Title: 000232304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N6O2
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: -825.608538529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4015 -4.4461 -2.0579 11.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4223 -99.5660 -92.6094 27.8420 2.7485 -1.9138

JOB |

Energies

Energy Value Units
SCF Done: -825.608540577 Eh
Zero-point correction 0.177060 Eh
Thermal correction to Energy 0.191043 Eh
Thermal correction to Enthalpy 0.191987 Eh
Thermal correction to Gibbs Free Energy 0.134347 Eh
Sum of electronic and zero-point Energies -825.431480 Eh
Sum of electronic and thermal Energies -825.417497 Eh
Sum of electronic and thermal Enthalpies -825.416553 Eh
Sum of electronic and thermal Free Energies -825.474193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3929 4.3625 -2.2693 11.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2866 -99.4596 -93.0129 27.9714 -3.8274 2.6960

Report data Creative Commons License
This HTML file Creative Commons License