GENERAL INFO

Title: 000250723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O2
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: -734.746542646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2786 1.7371 0.3222 3.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0844 -99.5673 -86.5663 4.1764 -0.2749 1.3079

JOB |

Energies

Energy Value Units
SCF Done: -734.746573064 Eh
Zero-point correction 0.200656 Eh
Thermal correction to Energy 0.214469 Eh
Thermal correction to Enthalpy 0.215413 Eh
Thermal correction to Gibbs Free Energy 0.159190 Eh
Sum of electronic and zero-point Energies -734.545917 Eh
Sum of electronic and thermal Energies -734.532104 Eh
Sum of electronic and thermal Enthalpies -734.531160 Eh
Sum of electronic and thermal Free Energies -734.587383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4189 1.4482 0.2880 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6884 -98.8395 -86.6334 6.3537 -0.3627 1.4251

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