GENERAL INFO

Title: 000244815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148933
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: -848.900370985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9293 1.2193 0.5667 4.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1596 -124.3676 -110.2480 0.8359 0.2239 -6.1818

JOB |

Energies

Energy Value Units
SCF Done: -848.900370324 Eh
Zero-point correction 0.216479 Eh
Thermal correction to Energy 0.231400 Eh
Thermal correction to Enthalpy 0.232344 Eh
Thermal correction to Gibbs Free Energy 0.174057 Eh
Sum of electronic and zero-point Energies -848.683891 Eh
Sum of electronic and thermal Energies -848.668970 Eh
Sum of electronic and thermal Enthalpies -848.668026 Eh
Sum of electronic and thermal Free Energies -848.726313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9172 -1.3783 0.0698 4.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4272 -126.5857 -107.9113 -0.0158 -0.3006 0.0541

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