GENERAL INFO

Title: 000042614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -716.475026630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0808 9.9765 3.1999 10.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7528 -85.5227 -83.0254 -5.1174 -7.2409 -5.0904

JOB |

Energies

Energy Value Units
SCF Done: -716.475024630 Eh
Zero-point correction 0.176859 Eh
Thermal correction to Energy 0.192713 Eh
Thermal correction to Enthalpy 0.193657 Eh
Thermal correction to Gibbs Free Energy 0.130807 Eh
Sum of electronic and zero-point Energies -716.298166 Eh
Sum of electronic and thermal Energies -716.282312 Eh
Sum of electronic and thermal Enthalpies -716.281368 Eh
Sum of electronic and thermal Free Energies -716.344218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4652 10.2849 -1.4993 10.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6771 -85.8059 -80.0360 -8.0276 -3.7230 0.2859

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