GENERAL INFO

Title: 000152686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -660.787462767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4181 -8.9382 -0.1701 9.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7087 -85.1031 -85.3841 13.6788 -2.4942 -4.7908

JOB |

Energies

Energy Value Units
SCF Done: -660.787468012 Eh
Zero-point correction 0.218896 Eh
Thermal correction to Energy 0.232457 Eh
Thermal correction to Enthalpy 0.233401 Eh
Thermal correction to Gibbs Free Energy 0.179860 Eh
Sum of electronic and zero-point Energies -660.568572 Eh
Sum of electronic and thermal Energies -660.555011 Eh
Sum of electronic and thermal Enthalpies -660.554067 Eh
Sum of electronic and thermal Free Energies -660.607608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0015 -8.9771 -0.5797 9.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6590 -86.2067 -85.7668 13.5513 -2.1431 -4.4190

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