GENERAL INFO

Title: 000125998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 3
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: -715.193135935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3733 6.7899 -1.4387 6.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5149 -89.1008 -81.4753 5.1415 -2.5545 0.6846

JOB |

Energies

Energy Value Units
SCF Done: -715.193137980 Eh
Zero-point correction 0.157454 Eh
Thermal correction to Energy 0.169916 Eh
Thermal correction to Enthalpy 0.170860 Eh
Thermal correction to Gibbs Free Energy 0.117778 Eh
Sum of electronic and zero-point Energies -715.035684 Eh
Sum of electronic and thermal Energies -715.023222 Eh
Sum of electronic and thermal Enthalpies -715.022278 Eh
Sum of electronic and thermal Free Energies -715.075360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8360 6.7037 0.0013 6.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6281 -88.3537 -81.6413 0.5647 -0.0155 0.0165

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