GENERAL INFO

Title: 000285656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179093
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: -449.688636962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3782 -2.8143 -0.0007 3.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5256 -52.6166 -53.0126 -3.6366 0.0038 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -449.688637615 Eh
Zero-point correction 0.111678 Eh
Thermal correction to Energy 0.119808 Eh
Thermal correction to Enthalpy 0.120752 Eh
Thermal correction to Gibbs Free Energy 0.078259 Eh
Sum of electronic and zero-point Energies -449.576960 Eh
Sum of electronic and thermal Energies -449.568830 Eh
Sum of electronic and thermal Enthalpies -449.567886 Eh
Sum of electronic and thermal Free Energies -449.610379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3994 -2.7962 0.0007 3.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0890 -52.8244 -53.0126 3.2021 0.0038 0.0011

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