GENERAL INFO

Title: 000243024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N6O3
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: -789.014539552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1251 1.2338 -2.2408 2.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2239 -86.0686 -89.4450 3.7218 3.9963 1.9677

JOB |

Energies

Energy Value Units
SCF Done: -789.014511180 Eh
Zero-point correction 0.208987 Eh
Thermal correction to Energy 0.225590 Eh
Thermal correction to Enthalpy 0.226534 Eh
Thermal correction to Gibbs Free Energy 0.164424 Eh
Sum of electronic and zero-point Energies -788.805524 Eh
Sum of electronic and thermal Energies -788.788921 Eh
Sum of electronic and thermal Enthalpies -788.787977 Eh
Sum of electronic and thermal Free Energies -788.850087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7775 1.0495 1.8841 2.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4656 -88.3779 -87.4852 -0.8893 4.8598 -0.2031

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