GENERAL INFO

Title: 000282741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: CH5N3O2
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: -355.318993947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6682 2.3146 0.2592 2.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1566 -30.6877 -35.2896 1.8576 0.3295 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -355.318990169 Eh
Zero-point correction 0.080920 Eh
Thermal correction to Energy 0.088121 Eh
Thermal correction to Enthalpy 0.089065 Eh
Thermal correction to Gibbs Free Energy 0.050246 Eh
Sum of electronic and zero-point Energies -355.238070 Eh
Sum of electronic and thermal Energies -355.230870 Eh
Sum of electronic and thermal Enthalpies -355.229925 Eh
Sum of electronic and thermal Free Energies -355.268744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7310 -2.1206 0.8450 2.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3805 -32.0655 -34.9417 1.9935 -0.7630 -1.0048

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