GENERAL INFO

Title: 000011071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6201
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: -664.642412708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8389 2.5163 -0.4606 6.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6307 -79.7744 -83.4884 -10.4830 4.5434 2.1852

JOB |

Energies

Energy Value Units
SCF Done: -664.642396168 Eh
Zero-point correction 0.216491 Eh
Thermal correction to Energy 0.230764 Eh
Thermal correction to Enthalpy 0.231708 Eh
Thermal correction to Gibbs Free Energy 0.175557 Eh
Sum of electronic and zero-point Energies -664.425905 Eh
Sum of electronic and thermal Energies -664.411632 Eh
Sum of electronic and thermal Enthalpies -664.410688 Eh
Sum of electronic and thermal Free Energies -664.466839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0518 2.0026 -0.0477 6.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4362 -82.5130 -82.7659 12.1866 2.5630 -3.1169

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