GENERAL INFO

Title: 000221606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O5
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: -944.017045899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0116 1.2217 -1.3496 4.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1490 -85.4964 -101.3441 20.0145 2.3002 -1.8652

JOB |

Energies

Energy Value Units
SCF Done: -944.017062371 Eh
Zero-point correction 0.220331 Eh
Thermal correction to Energy 0.238406 Eh
Thermal correction to Enthalpy 0.239350 Eh
Thermal correction to Gibbs Free Energy 0.171916 Eh
Sum of electronic and zero-point Energies -943.796731 Eh
Sum of electronic and thermal Energies -943.778656 Eh
Sum of electronic and thermal Enthalpies -943.777712 Eh
Sum of electronic and thermal Free Energies -943.845147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9586 -1.3648 1.3682 4.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7167 -86.2651 -101.5860 -21.5966 -1.6717 -1.1341

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