GENERAL INFO

Title: 000228827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6O2
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: -749.591672579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0357 -5.3565 0.0038 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2486 -99.6913 -85.1893 14.7591 -0.0063 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -749.591679710 Eh
Zero-point correction 0.165349 Eh
Thermal correction to Energy 0.178592 Eh
Thermal correction to Enthalpy 0.179536 Eh
Thermal correction to Gibbs Free Energy 0.125636 Eh
Sum of electronic and zero-point Energies -749.426330 Eh
Sum of electronic and thermal Energies -749.413088 Eh
Sum of electronic and thermal Enthalpies -749.412143 Eh
Sum of electronic and thermal Free Energies -749.466044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3357 5.1750 0.0006 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4711 -101.7506 -85.1901 12.9851 -0.0011 -0.0024

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