GENERAL INFO

Title: 000245981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152003
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: -449.680293206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5123 5.0078 -0.2245 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0974 -42.6603 -53.2033 -16.8867 0.2929 -0.2767

JOB |

Energies

Energy Value Units
SCF Done: -449.680290982 Eh
Zero-point correction 0.108611 Eh
Thermal correction to Energy 0.118186 Eh
Thermal correction to Enthalpy 0.119130 Eh
Thermal correction to Gibbs Free Energy 0.073366 Eh
Sum of electronic and zero-point Energies -449.571680 Eh
Sum of electronic and thermal Energies -449.562105 Eh
Sum of electronic and thermal Enthalpies -449.561161 Eh
Sum of electronic and thermal Free Energies -449.606925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7335 4.9852 0.0049 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4375 -44.9050 -53.1921 -18.1522 0.0319 -0.0049

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