GENERAL INFO

Title: 000236624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3
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: -739.830920742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8943 -0.8308 -1.9369 6.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7958 -90.5687 -105.7067 -1.0039 2.0169 6.2067

JOB |

Energies

Energy Value Units
SCF Done: -739.830858628 Eh
Zero-point correction 0.222476 Eh
Thermal correction to Energy 0.237619 Eh
Thermal correction to Enthalpy 0.238564 Eh
Thermal correction to Gibbs Free Energy 0.176201 Eh
Sum of electronic and zero-point Energies -739.608382 Eh
Sum of electronic and thermal Energies -739.593239 Eh
Sum of electronic and thermal Enthalpies -739.592295 Eh
Sum of electronic and thermal Free Energies -739.654657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0300 0.9949 -1.3548 6.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4670 -107.2878 -88.5970 -1.8427 0.8822 3.2506

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