GENERAL INFO

Title: 000186606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112383
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: -715.286804931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2243 -5.1441 1.0067 6.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8219 -90.3233 -80.6732 12.1643 -6.1415 1.1696

JOB |

Energies

Energy Value Units
SCF Done: -715.286801563 Eh
Zero-point correction 0.158704 Eh
Thermal correction to Energy 0.170888 Eh
Thermal correction to Enthalpy 0.171832 Eh
Thermal correction to Gibbs Free Energy 0.120236 Eh
Sum of electronic and zero-point Energies -715.128097 Eh
Sum of electronic and thermal Energies -715.115914 Eh
Sum of electronic and thermal Enthalpies -715.114969 Eh
Sum of electronic and thermal Free Energies -715.166566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0518 0.2560 -1.0880 6.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7981 -67.8264 -81.3516 -3.9363 3.8981 -3.1836

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