GENERAL INFO

Title: 000296635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189615
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: -449.714607761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9386 -0.2112 0.0088 0.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8018 -44.7349 -56.2691 -9.7956 -0.0133 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -449.714615182 Eh
Zero-point correction 0.113025 Eh
Thermal correction to Energy 0.120826 Eh
Thermal correction to Enthalpy 0.121770 Eh
Thermal correction to Gibbs Free Energy 0.080908 Eh
Sum of electronic and zero-point Energies -449.601591 Eh
Sum of electronic and thermal Energies -449.593789 Eh
Sum of electronic and thermal Enthalpies -449.592845 Eh
Sum of electronic and thermal Free Energies -449.633707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9495 0.1552 0.0088 0.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5299 -45.9029 -56.2692 -9.7102 0.0115 0.0219

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