GENERAL INFO

Title: 000229442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O3
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: -850.359760960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4094 -5.6339 0.9587 6.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0319 -112.2923 -111.6014 11.8455 -4.3028 9.2705

JOB |

Energies

Energy Value Units
SCF Done: -850.359779029 Eh
Zero-point correction 0.252462 Eh
Thermal correction to Energy 0.270776 Eh
Thermal correction to Enthalpy 0.271720 Eh
Thermal correction to Gibbs Free Energy 0.204141 Eh
Sum of electronic and zero-point Energies -850.107317 Eh
Sum of electronic and thermal Energies -850.089003 Eh
Sum of electronic and thermal Enthalpies -850.088059 Eh
Sum of electronic and thermal Free Energies -850.155638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8531 -3.5054 4.8844 6.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0483 -105.0821 -113.5253 3.7166 -20.7786 3.7683

Report data Creative Commons License
This HTML file Creative Commons License