GENERAL INFO

Title: 000258275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N3O2
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: -549.280799937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0819 0.1359 -0.2546 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4529 -76.0137 -66.8489 3.3625 -5.1855 3.1794

JOB |

Energies

Energy Value Units
SCF Done: -549.280814933 Eh
Zero-point correction 0.179710 Eh
Thermal correction to Energy 0.190616 Eh
Thermal correction to Enthalpy 0.191560 Eh
Thermal correction to Gibbs Free Energy 0.142471 Eh
Sum of electronic and zero-point Energies -549.101105 Eh
Sum of electronic and thermal Energies -549.090199 Eh
Sum of electronic and thermal Enthalpies -549.089255 Eh
Sum of electronic and thermal Free Energies -549.138344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0254 -0.3946 0.5220 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5174 -73.6560 -66.7073 -10.3620 -1.6795 1.0185

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