GENERAL INFO

Title: 000072823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -431.506531857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6675 -1.6059 0.0001 2.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0061 -46.6408 -43.2067 -7.0648 0.0070 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -431.506536847 Eh
Zero-point correction 0.094552 Eh
Thermal correction to Energy 0.101915 Eh
Thermal correction to Enthalpy 0.102859 Eh
Thermal correction to Gibbs Free Energy 0.062806 Eh
Sum of electronic and zero-point Energies -431.411985 Eh
Sum of electronic and thermal Energies -431.404622 Eh
Sum of electronic and thermal Enthalpies -431.403677 Eh
Sum of electronic and thermal Free Energies -431.443731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7378 -1.5295 0.0000 2.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4919 -47.3030 -43.2068 -7.3890 0.0000 0.0003

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