GENERAL INFO

Title: 000119055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89288
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: -849.122763320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0786 8.7051 7.3925 11.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5806 -98.8177 -112.5933 2.2028 17.1721 -1.9073

JOB |

Energies

Energy Value Units
SCF Done: -849.122776977 Eh
Zero-point correction 0.231581 Eh
Thermal correction to Energy 0.247908 Eh
Thermal correction to Enthalpy 0.248852 Eh
Thermal correction to Gibbs Free Energy 0.187811 Eh
Sum of electronic and zero-point Energies -848.891196 Eh
Sum of electronic and thermal Energies -848.874869 Eh
Sum of electronic and thermal Enthalpies -848.873925 Eh
Sum of electronic and thermal Free Energies -848.934965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9813 -11.6141 -1.0466 11.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0283 -103.6921 -101.4963 17.4201 -12.9735 2.0921

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