GENERAL INFO

Title: 000277433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6O
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: -674.442600387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6862 -4.3220 2.2265 6.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8039 -71.7647 -79.7966 3.9925 6.7399 -3.1892

JOB |

Energies

Energy Value Units
SCF Done: -674.442607456 Eh
Zero-point correction 0.162824 Eh
Thermal correction to Energy 0.174947 Eh
Thermal correction to Enthalpy 0.175891 Eh
Thermal correction to Gibbs Free Energy 0.124347 Eh
Sum of electronic and zero-point Energies -674.279783 Eh
Sum of electronic and thermal Energies -674.267661 Eh
Sum of electronic and thermal Enthalpies -674.266717 Eh
Sum of electronic and thermal Free Energies -674.318261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8060 5.1312 1.7390 6.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2468 -73.2444 -80.5868 7.5112 -6.0186 2.8721

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