GENERAL INFO

Title: 000089686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -664.577516873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5563 2.8398 -2.6597 5.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6512 -86.3296 -81.7422 -5.3892 4.4612 0.6945

JOB |

Energies

Energy Value Units
SCF Done: -664.577509022 Eh
Zero-point correction 0.218643 Eh
Thermal correction to Energy 0.230781 Eh
Thermal correction to Enthalpy 0.231725 Eh
Thermal correction to Gibbs Free Energy 0.179817 Eh
Sum of electronic and zero-point Energies -664.358866 Eh
Sum of electronic and thermal Energies -664.346728 Eh
Sum of electronic and thermal Enthalpies -664.345784 Eh
Sum of electronic and thermal Free Energies -664.397692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5451 -3.9040 0.0643 5.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4948 -84.2698 -83.1564 -7.5012 0.4316 2.2540

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