GENERAL INFO

Title: 000066132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39636
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: -660.971978447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -3.8329 3.3940 5.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9098 -77.6122 -79.6147 -0.0334 -0.0457 2.6578

JOB |

Energies

Energy Value Units
SCF Done: -660.972012359 Eh
Zero-point correction 0.232728 Eh
Thermal correction to Energy 0.248917 Eh
Thermal correction to Enthalpy 0.249861 Eh
Thermal correction to Gibbs Free Energy 0.185979 Eh
Sum of electronic and zero-point Energies -660.739284 Eh
Sum of electronic and thermal Energies -660.723095 Eh
Sum of electronic and thermal Enthalpies -660.722151 Eh
Sum of electronic and thermal Free Energies -660.786034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -4.9814 1.1820 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9108 -81.2886 -76.6019 -0.0032 -0.0579 1.6806

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