GENERAL INFO

Title: 000229274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N5O2
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: -696.630534254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2536 -1.3978 0.2987 6.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8840 -73.9486 -82.4730 1.2951 -0.3331 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -696.630521882 Eh
Zero-point correction 0.192252 Eh
Thermal correction to Energy 0.206172 Eh
Thermal correction to Enthalpy 0.207116 Eh
Thermal correction to Gibbs Free Energy 0.151168 Eh
Sum of electronic and zero-point Energies -696.438270 Eh
Sum of electronic and thermal Energies -696.424350 Eh
Sum of electronic and thermal Enthalpies -696.423405 Eh
Sum of electronic and thermal Free Energies -696.479354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2807 -1.3040 -0.0125 6.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8750 -73.8476 -82.4542 0.9215 0.1056 -0.0258

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