GENERAL INFO

Title: 000272416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O2
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: -733.551774048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7234 9.2956 -0.2464 10.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2251 -103.4628 -87.4616 1.2440 -1.4339 1.7836

JOB |

Energies

Energy Value Units
SCF Done: -733.551722499 Eh
Zero-point correction 0.177951 Eh
Thermal correction to Energy 0.190916 Eh
Thermal correction to Enthalpy 0.191860 Eh
Thermal correction to Gibbs Free Energy 0.137842 Eh
Sum of electronic and zero-point Energies -733.373771 Eh
Sum of electronic and thermal Energies -733.360807 Eh
Sum of electronic and thermal Enthalpies -733.359863 Eh
Sum of electronic and thermal Free Energies -733.413881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3482 -8.9240 0.7322 10.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3259 -103.0029 -87.3746 2.9056 -1.7514 1.1053

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