GENERAL INFO

Title: 000211263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O3
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: -716.473233381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9608 0.1232 -0.5130 3.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2304 -81.8825 -79.2199 -16.6691 -3.8779 0.8911

JOB |

Energies

Energy Value Units
SCF Done: -716.473206332 Eh
Zero-point correction 0.181332 Eh
Thermal correction to Energy 0.194690 Eh
Thermal correction to Enthalpy 0.195635 Eh
Thermal correction to Gibbs Free Energy 0.140458 Eh
Sum of electronic and zero-point Energies -716.291874 Eh
Sum of electronic and thermal Energies -716.278516 Eh
Sum of electronic and thermal Enthalpies -716.277572 Eh
Sum of electronic and thermal Free Energies -716.332748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9024 0.5789 0.6361 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0252 -85.9429 -79.0500 18.4583 -3.5902 -1.0590

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