GENERAL INFO

Title: 000252958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O2
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: -665.741344070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7562 2.6813 0.7383 2.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4838 -82.9924 -86.5882 14.3825 6.2353 8.9822

JOB |

Energies

Energy Value Units
SCF Done: -665.741354822 Eh
Zero-point correction 0.237106 Eh
Thermal correction to Energy 0.252381 Eh
Thermal correction to Enthalpy 0.253325 Eh
Thermal correction to Gibbs Free Energy 0.193451 Eh
Sum of electronic and zero-point Energies -665.504249 Eh
Sum of electronic and thermal Energies -665.488974 Eh
Sum of electronic and thermal Enthalpies -665.488029 Eh
Sum of electronic and thermal Free Energies -665.547904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7926 -2.6855 0.6828 2.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1320 -82.4498 -86.8675 14.8375 -5.9961 -9.0137

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