GENERAL INFO

Title: 000202116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5 O 1
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: -661.983050570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4932 0.3674 -0.6232 0.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5281 -69.6883 -87.6296 3.6939 1.4343 -0.8795

JOB |

Energies

Energy Value Units
SCF Done: -661.983035430 Eh
Zero-point correction 0.239318 Eh
Thermal correction to Energy 0.253656 Eh
Thermal correction to Enthalpy 0.254600 Eh
Thermal correction to Gibbs Free Energy 0.198126 Eh
Sum of electronic and zero-point Energies -661.743717 Eh
Sum of electronic and thermal Energies -661.729380 Eh
Sum of electronic and thermal Enthalpies -661.728436 Eh
Sum of electronic and thermal Free Energies -661.784910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4853 -0.3930 0.6136 0.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3377 -69.6525 -87.7605 -3.6750 -1.2091 -0.1389

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