GENERAL INFO

Title: 000097467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 6 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: -978.281846580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6578 -1.6148 3.2861 5.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7399 -119.1453 -120.1840 30.6449 -5.9740 -1.9378

JOB |

Energies

Energy Value Units
SCF Done: -978.281858217 Eh
Zero-point correction 0.228906 Eh
Thermal correction to Energy 0.246207 Eh
Thermal correction to Enthalpy 0.247152 Eh
Thermal correction to Gibbs Free Energy 0.181968 Eh
Sum of electronic and zero-point Energies -978.052952 Eh
Sum of electronic and thermal Energies -978.035651 Eh
Sum of electronic and thermal Enthalpies -978.034707 Eh
Sum of electronic and thermal Free Energies -978.099890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7016 1.7887 3.1302 5.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4574 -121.1872 -119.6679 29.9648 7.1698 2.5508

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