GENERAL INFO

Title: 000003276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4 O 4
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: -791.593600980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3098 -2.4416 0.8875 2.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6530 -99.9788 -81.5889 15.9447 8.3311 6.3160

JOB |

Energies

Energy Value Units
SCF Done: -791.593565758 Eh
Zero-point correction 0.185251 Eh
Thermal correction to Energy 0.199745 Eh
Thermal correction to Enthalpy 0.200689 Eh
Thermal correction to Gibbs Free Energy 0.140331 Eh
Sum of electronic and zero-point Energies -791.408315 Eh
Sum of electronic and thermal Energies -791.393821 Eh
Sum of electronic and thermal Enthalpies -791.392877 Eh
Sum of electronic and thermal Free Energies -791.453235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3709 -2.4215 0.8500 2.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9688 -99.7598 -82.2048 17.3362 8.0605 5.2829

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