GENERAL INFO

Title: 000069599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 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: -377.090182172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5713 4.0509 -0.5687 7.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4277 -54.4224 -45.4797 9.6134 -0.5382 -0.4956

JOB |

Energies

Energy Value Units
SCF Done: -377.090185810 Eh
Zero-point correction 0.079935 Eh
Thermal correction to Energy 0.088511 Eh
Thermal correction to Enthalpy 0.089455 Eh
Thermal correction to Gibbs Free Energy 0.045676 Eh
Sum of electronic and zero-point Energies -377.010251 Eh
Sum of electronic and thermal Energies -377.001675 Eh
Sum of electronic and thermal Enthalpies -377.000731 Eh
Sum of electronic and thermal Free Energies -377.044510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9867 -3.3316 0.0151 7.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9599 -56.6061 -45.5417 -7.3638 0.0617 0.0015

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