GENERAL INFO

Title: 000126866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 6 O 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -825.777904198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 5.0619 -0.0674 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0923 -84.4684 -101.0294 0.5712 -3.0598 -0.4756

JOB |

Energies

Energy Value Units
SCF Done: -825.777925637 Eh
Zero-point correction 0.186307 Eh
Thermal correction to Energy 0.202967 Eh
Thermal correction to Enthalpy 0.203911 Eh
Thermal correction to Gibbs Free Energy 0.141131 Eh
Sum of electronic and zero-point Energies -825.591619 Eh
Sum of electronic and thermal Energies -825.574959 Eh
Sum of electronic and thermal Enthalpies -825.574015 Eh
Sum of electronic and thermal Free Energies -825.636795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9400 -0.8843 1.1162 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8375 -87.5175 -100.9824 0.6796 3.4498 0.8544

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