GENERAL INFO

Title: 000179213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 3 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -430.964272056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7576 1.3245 -0.0017 3.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0000 -49.0997 -48.5425 6.2003 -0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -430.964272421 Eh
Zero-point correction 0.080289 Eh
Thermal correction to Energy 0.086927 Eh
Thermal correction to Enthalpy 0.087871 Eh
Thermal correction to Gibbs Free Energy 0.049379 Eh
Sum of electronic and zero-point Energies -430.883983 Eh
Sum of electronic and thermal Energies -430.877345 Eh
Sum of electronic and thermal Enthalpies -430.876401 Eh
Sum of electronic and thermal Free Energies -430.914894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7118 1.7446 0.0015 3.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4544 -49.8607 -48.5425 -7.5789 -0.0012 -0.0006

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