GENERAL INFO

Title: 000253042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O3
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: -701.713764934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5020 0.1851 -3.1906 4.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6813 -91.6265 -78.4023 -10.2302 6.0767 3.3802

JOB |

Energies

Energy Value Units
SCF Done: -701.713776450 Eh
Zero-point correction 0.213674 Eh
Thermal correction to Energy 0.229575 Eh
Thermal correction to Enthalpy 0.230519 Eh
Thermal correction to Gibbs Free Energy 0.168315 Eh
Sum of electronic and zero-point Energies -701.500102 Eh
Sum of electronic and thermal Energies -701.484202 Eh
Sum of electronic and thermal Enthalpies -701.483257 Eh
Sum of electronic and thermal Free Energies -701.545461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2052 0.4953 3.3717 4.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5795 -94.7909 -79.1330 6.0821 4.9782 -6.2491

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