GENERAL INFO

Title: 000028674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 O 1
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: -356.282346041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8001 -2.3211 0.0004 6.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2506 -37.2901 -42.0220 -1.3347 -0.0016 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -356.282356212 Eh
Zero-point correction 0.087305 Eh
Thermal correction to Energy 0.094201 Eh
Thermal correction to Enthalpy 0.095145 Eh
Thermal correction to Gibbs Free Energy 0.056793 Eh
Sum of electronic and zero-point Energies -356.195051 Eh
Sum of electronic and thermal Energies -356.188156 Eh
Sum of electronic and thermal Enthalpies -356.187211 Eh
Sum of electronic and thermal Free Energies -356.225563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5784 2.8122 0.0014 6.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4421 -37.2925 -42.0223 0.6044 0.0023 -0.0009

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