GENERAL INFO

Title: 000235434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N4O2
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: -761.569517298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -0.0080 3.4917 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3301 -102.4015 -85.9089 -15.7915 -0.0334 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -761.569632637 Eh
Zero-point correction 0.308772 Eh
Thermal correction to Energy 0.326263 Eh
Thermal correction to Enthalpy 0.327207 Eh
Thermal correction to Gibbs Free Energy 0.262037 Eh
Sum of electronic and zero-point Energies -761.260861 Eh
Sum of electronic and thermal Energies -761.243369 Eh
Sum of electronic and thermal Enthalpies -761.242425 Eh
Sum of electronic and thermal Free Energies -761.307596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 -3.4912 0.0034 3.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7164 -86.1611 -110.0139 -0.0232 -11.0578 0.1929

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