GENERAL INFO

Title: 000143168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -431.189310901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5387 3.8463 0.0001 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9079 -49.8356 -51.2233 -4.2357 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -431.189321161 Eh
Zero-point correction 0.075681 Eh
Thermal correction to Energy 0.082914 Eh
Thermal correction to Enthalpy 0.083858 Eh
Thermal correction to Gibbs Free Energy 0.043250 Eh
Sum of electronic and zero-point Energies -431.113640 Eh
Sum of electronic and thermal Energies -431.106407 Eh
Sum of electronic and thermal Enthalpies -431.105463 Eh
Sum of electronic and thermal Free Energies -431.146071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0910 -3.8830 0.0001 3.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0463 -48.5258 -51.2239 -2.6874 -0.0001 0.0000

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