GENERAL INFO

Title: 000058396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 5 O 2
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: -660.991331044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3288 0.3834 4.8363 5.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8825 -90.4628 -77.7401 -0.7255 2.0724 0.5937

JOB |

Energies

Energy Value Units
SCF Done: -660.991372929 Eh
Zero-point correction 0.232560 Eh
Thermal correction to Energy 0.247807 Eh
Thermal correction to Enthalpy 0.248751 Eh
Thermal correction to Gibbs Free Energy 0.189988 Eh
Sum of electronic and zero-point Energies -660.758813 Eh
Sum of electronic and thermal Energies -660.743566 Eh
Sum of electronic and thermal Enthalpies -660.742622 Eh
Sum of electronic and thermal Free Energies -660.801385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7885 -0.2993 -4.9589 5.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1753 -59.9975 -78.4996 -11.2970 -1.6430 0.7721

Report data Creative Commons License
This HTML file Creative Commons License