GENERAL INFO

Title: 000083347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 6 O 5
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: -1017.84271768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0774 -0.1106 0.5085 0.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5211 -113.4985 -112.3901 -9.4178 -17.1207 4.3851

JOB |

Energies

Energy Value Units
SCF Done: -1017.84268401 Eh
Zero-point correction 0.273560 Eh
Thermal correction to Energy 0.293950 Eh
Thermal correction to Enthalpy 0.294894 Eh
Thermal correction to Gibbs Free Energy 0.222712 Eh
Sum of electronic and zero-point Energies -1017.569124 Eh
Sum of electronic and thermal Energies -1017.548734 Eh
Sum of electronic and thermal Enthalpies -1017.547790 Eh
Sum of electronic and thermal Free Energies -1017.619972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 -0.0921 -0.5161 0.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5014 -113.3762 -114.5163 10.2545 -16.8356 -3.7041

Report data Creative Commons License
This HTML file Creative Commons License