GENERAL INFO

Title: 000222300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N6
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: -485.139435732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 4.4694 -0.0035 4.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5329 -57.2432 -62.3302 7.7850 -0.0038 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -485.139419956 Eh
Zero-point correction 0.141011 Eh
Thermal correction to Energy 0.150500 Eh
Thermal correction to Enthalpy 0.151444 Eh
Thermal correction to Gibbs Free Energy 0.107048 Eh
Sum of electronic and zero-point Energies -484.998409 Eh
Sum of electronic and thermal Energies -484.988920 Eh
Sum of electronic and thermal Enthalpies -484.987976 Eh
Sum of electronic and thermal Free Energies -485.032372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4890 -4.5083 -0.0008 4.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5809 -56.7034 -62.3300 8.4639 0.0002 0.0059

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