GENERAL INFO

Title: 000266774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O
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: -394.309413789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0547 -6.0835 -0.0011 6.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5404 -44.8541 -49.0266 11.6435 0.0007 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -394.309412407 Eh
Zero-point correction 0.090422 Eh
Thermal correction to Energy 0.099193 Eh
Thermal correction to Enthalpy 0.100138 Eh
Thermal correction to Gibbs Free Energy 0.056370 Eh
Sum of electronic and zero-point Energies -394.218990 Eh
Sum of electronic and thermal Energies -394.210219 Eh
Sum of electronic and thermal Enthalpies -394.209275 Eh
Sum of electronic and thermal Free Energies -394.253042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2109 -6.0543 0.0002 6.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3999 -45.8282 -49.0266 10.0757 -0.0005 -0.0002

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