GENERAL INFO

Title: 000095030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 2
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: -679.512385597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5274 0.2105 0.0006 4.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3412 -87.4044 -81.1721 3.0416 0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -679.512386535 Eh
Zero-point correction 0.183880 Eh
Thermal correction to Energy 0.197097 Eh
Thermal correction to Enthalpy 0.198041 Eh
Thermal correction to Gibbs Free Energy 0.144201 Eh
Sum of electronic and zero-point Energies -679.328506 Eh
Sum of electronic and thermal Energies -679.315290 Eh
Sum of electronic and thermal Enthalpies -679.314346 Eh
Sum of electronic and thermal Free Energies -679.368186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5267 -0.2254 0.0006 4.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2287 -87.3845 -81.1721 3.0887 0.0009 0.0002

Report data Creative Commons License
This HTML file Creative Commons License