GENERAL INFO

Title: 000270749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172524
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: -696.699874891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1226 0.7263 -2.7862 8.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8400 -83.1852 -77.7979 -18.3803 4.9540 -0.1360

JOB |

Energies

Energy Value Units
SCF Done: -696.699888086 Eh
Zero-point correction 0.193623 Eh
Thermal correction to Energy 0.207606 Eh
Thermal correction to Enthalpy 0.208550 Eh
Thermal correction to Gibbs Free Energy 0.152981 Eh
Sum of electronic and zero-point Energies -696.506265 Eh
Sum of electronic and thermal Energies -696.492282 Eh
Sum of electronic and thermal Enthalpies -696.491338 Eh
Sum of electronic and thermal Free Energies -696.546907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4694 1.5868 0.1255 8.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2932 -79.5390 -81.4466 17.7829 -3.1066 6.1437

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