GENERAL INFO

Title: 000127590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 O 3
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: -663.555670284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7806 4.0789 1.1882 8.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3952 -80.5538 -79.0581 7.5627 -5.2421 3.5737

JOB |

Energies

Energy Value Units
SCF Done: -663.555671259 Eh
Zero-point correction 0.208372 Eh
Thermal correction to Energy 0.222207 Eh
Thermal correction to Enthalpy 0.223151 Eh
Thermal correction to Gibbs Free Energy 0.166975 Eh
Sum of electronic and zero-point Energies -663.347300 Eh
Sum of electronic and thermal Energies -663.333464 Eh
Sum of electronic and thermal Enthalpies -663.332520 Eh
Sum of electronic and thermal Free Energies -663.388697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8140 -4.1134 0.7818 8.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4140 -78.6466 -79.9544 6.8630 5.0622 -3.2007

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