GENERAL INFO

Title: 000035030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 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: -721.115831742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1055 1.8732 0.2859 1.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6409 -68.9427 -89.7626 -1.5672 0.2398 1.3540

JOB |

Energies

Energy Value Units
SCF Done: -721.115815279 Eh
Zero-point correction 0.253301 Eh
Thermal correction to Energy 0.269755 Eh
Thermal correction to Enthalpy 0.270700 Eh
Thermal correction to Gibbs Free Energy 0.209265 Eh
Sum of electronic and zero-point Energies -720.862514 Eh
Sum of electronic and thermal Energies -720.846060 Eh
Sum of electronic and thermal Enthalpies -720.845116 Eh
Sum of electronic and thermal Free Energies -720.906551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -1.8976 0.0081 1.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7672 -69.1183 -89.6732 -0.0106 0.0065 1.8135

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