GENERAL INFO

Title: 000196443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 6 O 1
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: -675.628220042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5633 6.9770 0.3486 8.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2846 -74.1770 -83.6882 -7.7154 8.3739 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -675.628232171 Eh
Zero-point correction 0.184842 Eh
Thermal correction to Energy 0.198019 Eh
Thermal correction to Enthalpy 0.198963 Eh
Thermal correction to Gibbs Free Energy 0.143343 Eh
Sum of electronic and zero-point Energies -675.443390 Eh
Sum of electronic and thermal Energies -675.430213 Eh
Sum of electronic and thermal Enthalpies -675.429269 Eh
Sum of electronic and thermal Free Energies -675.484889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4417 7.0121 0.9850 8.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7872 -76.1056 -83.4852 -10.4302 7.4814 0.1673

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