GENERAL INFO

Title: 000228171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N3O3
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: -547.107610581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3697 2.4583 0.8584 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1186 -62.0375 -58.9929 8.5722 -3.3345 2.3355

JOB |

Energies

Energy Value Units
SCF Done: -547.107607377 Eh
Zero-point correction 0.147632 Eh
Thermal correction to Energy 0.159299 Eh
Thermal correction to Enthalpy 0.160244 Eh
Thermal correction to Gibbs Free Energy 0.108808 Eh
Sum of electronic and zero-point Energies -546.959975 Eh
Sum of electronic and thermal Energies -546.948308 Eh
Sum of electronic and thermal Enthalpies -546.947364 Eh
Sum of electronic and thermal Free Energies -546.998800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 -2.5648 0.5234 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7422 -59.5896 -61.7444 -6.2315 7.5151 2.1919

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