GENERAL INFO

Title: 000225358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O2
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: -695.465646772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.3059 0.0071 0.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4464 -75.7738 -79.1897 0.0044 -0.8154 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -695.465647724 Eh
Zero-point correction 0.171887 Eh
Thermal correction to Energy 0.185931 Eh
Thermal correction to Enthalpy 0.186875 Eh
Thermal correction to Gibbs Free Energy 0.129473 Eh
Sum of electronic and zero-point Energies -695.293761 Eh
Sum of electronic and thermal Energies -695.279717 Eh
Sum of electronic and thermal Enthalpies -695.278773 Eh
Sum of electronic and thermal Free Energies -695.336175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3059 0.0067 0.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3750 -75.6324 -79.2611 0.0036 1.2098 0.0280

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