GENERAL INFO

Title: 000137325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 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: -849.141320294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6199 -7.8856 -1.1378 7.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8821 -105.9814 -98.9521 15.8149 -23.0064 -3.2679

JOB |

Energies

Energy Value Units
SCF Done: -849.141328152 Eh
Zero-point correction 0.232434 Eh
Thermal correction to Energy 0.248873 Eh
Thermal correction to Enthalpy 0.249817 Eh
Thermal correction to Gibbs Free Energy 0.188336 Eh
Sum of electronic and zero-point Energies -848.908894 Eh
Sum of electronic and thermal Energies -848.892455 Eh
Sum of electronic and thermal Enthalpies -848.891511 Eh
Sum of electronic and thermal Free Energies -848.952992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 -7.8830 -1.2150 7.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2460 -107.5245 -99.9356 17.3080 -22.4107 -3.4746

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