GENERAL INFO

Title: 000146002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -430.158133446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8606 -2.0150 -0.0005 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8298 -46.6319 -45.8059 -0.1817 0.0020 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -430.158128573 Eh
Zero-point correction 0.069496 Eh
Thermal correction to Energy 0.075766 Eh
Thermal correction to Enthalpy 0.076710 Eh
Thermal correction to Gibbs Free Energy 0.038613 Eh
Sum of electronic and zero-point Energies -430.088633 Eh
Sum of electronic and thermal Energies -430.082362 Eh
Sum of electronic and thermal Enthalpies -430.081418 Eh
Sum of electronic and thermal Free Energies -430.119515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8214 2.0882 -0.0005 4.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4232 -46.6776 -45.8059 -0.2992 -0.0016 -0.0009

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