GENERAL INFO

Title: 000267756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O2
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: -772.816553364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7186 7.1444 1.3357 9.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6215 -89.9473 -96.1685 -4.9950 -0.1353 3.5985

JOB |

Energies

Energy Value Units
SCF Done: -772.816588052 Eh
Zero-point correction 0.205626 Eh
Thermal correction to Energy 0.220723 Eh
Thermal correction to Enthalpy 0.221667 Eh
Thermal correction to Gibbs Free Energy 0.162061 Eh
Sum of electronic and zero-point Energies -772.610962 Eh
Sum of electronic and thermal Energies -772.595865 Eh
Sum of electronic and thermal Enthalpies -772.594921 Eh
Sum of electronic and thermal Free Energies -772.654527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7023 7.2222 0.9218 9.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2425 -90.0516 -97.8622 6.0261 -1.6414 -1.4071

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