GENERAL INFO

Title: 000250940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O2
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: -848.909007470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4868 -2.0027 -1.0048 5.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4181 -111.5155 -102.0111 11.9689 -2.0367 -1.2877

JOB |

Energies

Energy Value Units
SCF Done: -848.908998011 Eh
Zero-point correction 0.218052 Eh
Thermal correction to Energy 0.233858 Eh
Thermal correction to Enthalpy 0.234802 Eh
Thermal correction to Gibbs Free Energy 0.173110 Eh
Sum of electronic and zero-point Energies -848.690946 Eh
Sum of electronic and thermal Energies -848.675140 Eh
Sum of electronic and thermal Enthalpies -848.674196 Eh
Sum of electronic and thermal Free Energies -848.735888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4467 2.2529 -0.5500 5.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8663 -111.4228 -102.8030 11.2825 5.4165 -2.1777

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