GENERAL INFO

Title: 000248637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N4O
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: -449.707470619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3645 -2.9939 -0.3543 8.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9190 -40.1391 -52.5203 3.7342 0.6274 0.6179

JOB |

Energies

Energy Value Units
SCF Done: -449.707459131 Eh
Zero-point correction 0.112329 Eh
Thermal correction to Energy 0.120507 Eh
Thermal correction to Enthalpy 0.121451 Eh
Thermal correction to Gibbs Free Energy 0.079894 Eh
Sum of electronic and zero-point Energies -449.595130 Eh
Sum of electronic and thermal Energies -449.586952 Eh
Sum of electronic and thermal Enthalpies -449.586008 Eh
Sum of electronic and thermal Free Energies -449.627565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2989 3.1912 0.0101 8.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1662 -40.7299 -52.5369 5.0885 -0.0322 0.0184

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