GENERAL INFO

Title: 000211875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O5
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: -945.301497820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1051 7.3358 5.3234 9.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9229 -121.2245 -103.0905 15.9336 5.4044 -4.7738

JOB |

Energies

Energy Value Units
SCF Done: -945.301513917 Eh
Zero-point correction 0.244714 Eh
Thermal correction to Energy 0.262904 Eh
Thermal correction to Enthalpy 0.263848 Eh
Thermal correction to Gibbs Free Energy 0.197831 Eh
Sum of electronic and zero-point Energies -945.056800 Eh
Sum of electronic and thermal Energies -945.038610 Eh
Sum of electronic and thermal Enthalpies -945.037666 Eh
Sum of electronic and thermal Free Energies -945.103683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 8.2091 -3.8896 9.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9598 -123.3262 -102.0119 -16.8628 3.7608 0.6605

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