GENERAL INFO

Title: 000266934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165515
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: -945.343166862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6983 -1.6575 0.1507 5.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4129 -96.1550 -104.0849 2.0089 6.0973 -6.9397

JOB |

Energies

Energy Value Units
SCF Done: -945.343107685 Eh
Zero-point correction 0.247790 Eh
Thermal correction to Energy 0.265233 Eh
Thermal correction to Enthalpy 0.266177 Eh
Thermal correction to Gibbs Free Energy 0.202173 Eh
Sum of electronic and zero-point Energies -945.095318 Eh
Sum of electronic and thermal Energies -945.077875 Eh
Sum of electronic and thermal Enthalpies -945.076930 Eh
Sum of electronic and thermal Free Energies -945.140935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3406 2.5300 0.5746 5.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6796 -96.2840 -103.6738 3.9852 -5.1826 7.2413

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