GENERAL INFO

Title: 000294633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O4
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: -922.986927226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8096 3.4948 -3.3072 11.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0571 -111.2021 -96.3815 5.9309 -17.7380 -3.4415

JOB |

Energies

Energy Value Units
SCF Done: -922.986906859 Eh
Zero-point correction 0.212439 Eh
Thermal correction to Energy 0.228529 Eh
Thermal correction to Enthalpy 0.229473 Eh
Thermal correction to Gibbs Free Energy 0.167370 Eh
Sum of electronic and zero-point Energies -922.774468 Eh
Sum of electronic and thermal Energies -922.758378 Eh
Sum of electronic and thermal Enthalpies -922.757434 Eh
Sum of electronic and thermal Free Energies -922.819537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0040 -3.4066 2.7047 11.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5125 -112.8987 -91.8365 -5.5348 14.3350 0.6362

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