GENERAL INFO

Title: 000126995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 6 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: -829.269389841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9299 2.0607 0.3619 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0844 -108.6178 -103.3800 -4.4962 19.1043 -3.3819

JOB |

Energies

Energy Value Units
SCF Done: -829.269395019 Eh
Zero-point correction 0.245278 Eh
Thermal correction to Energy 0.262302 Eh
Thermal correction to Enthalpy 0.263246 Eh
Thermal correction to Gibbs Free Energy 0.198141 Eh
Sum of electronic and zero-point Energies -829.024117 Eh
Sum of electronic and thermal Energies -829.007093 Eh
Sum of electronic and thermal Enthalpies -829.006149 Eh
Sum of electronic and thermal Free Energies -829.071254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9715 1.9772 -0.4726 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9141 -107.8673 -104.0812 6.2764 18.4492 4.0234

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